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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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-c3b2f90e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-c3b2f90e/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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -156.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.268663 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -60.978 Base-Backbone interact. energy: 0.156 local terms energy: -88.581926 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -143.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.357706 (E_RNA) where: Base-Base interactions energy: -52.157 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.228 local terms energy: -90.972618 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -152.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363905 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.048 local terms energy: -72.327125 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997961 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -42.298 Base-Backbone interact. energy: 1.883 local terms energy: -69.440703 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930500 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.200 local terms energy: -112.733535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -221.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.240730 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.002 local terms energy: -94.553795 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -179.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.778488 (E_RNA) where: Base-Base interactions energy: -88.010 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.218 local terms energy: -91.549900 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -167.733239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.733239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.733239 (E_RNA) where: Base-Base interactions energy: -78.540 where: short stacking energy: -62.064 Base-Backbone interact. energy: 0.743 local terms energy: -89.936824 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -15.762 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: 4 Temperature: 1.150000 Total energy: -160.547985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.547985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.547985 (E_RNA) where: Base-Base interactions energy: -77.858 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.188 local terms energy: -82.502142 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -9.486 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: 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -160.276927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.276927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.276927 (E_RNA) where: Base-Base interactions energy: -75.154 where: short stacking energy: -40.060 Base-Backbone interact. energy: 0.215 local terms energy: -85.337594 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -122.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566064 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.875 local terms energy: -69.071991 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560553 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.163 local terms energy: -76.480356 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -262.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366990 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.023 local terms energy: -98.420313 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -243.560957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560957 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.578 local terms energy: -91.873002 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -176.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.734552 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -69.181 Base-Backbone interact. energy: 0.679 local terms energy: -99.939336 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -189.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.197983 (E_RNA) where: Base-Base interactions energy: -95.662 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.423 local terms energy: -93.112044 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -16.909 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: 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -206.600060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.600060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.600060 (E_RNA) where: Base-Base interactions energy: -128.397 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.608 local terms energy: -77.594339 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -179.158686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.158686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.158686 (E_RNA) where: Base-Base interactions energy: -93.592 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.154 local terms energy: -85.413130 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -10.661 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.077092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077092 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -39.102 Base-Backbone interact. energy: 0.200 local terms energy: -73.175169 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -285.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937313 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.174 local terms energy: -115.186296 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -306.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.678486 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -83.785 Base-Backbone interact. energy: -1.486 local terms energy: -100.805720 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -174.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.524874 (E_RNA) where: Base-Base interactions energy: -88.759 where: short stacking energy: -60.620 Base-Backbone interact. energy: 3.447 local terms energy: -89.212861 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -203.767724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.767724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.767724 (E_RNA) where: Base-Base interactions energy: -122.549 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.695 local terms energy: -80.522917 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -245.953876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.953876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.953876 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.459 local terms energy: -99.433617 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -151.937417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.937417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.937417 (E_RNA) where: Base-Base interactions energy: -86.690 where: short stacking energy: -47.826 Base-Backbone interact. energy: -0.215 local terms energy: -65.031771 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -125.772128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.772128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.772128 (E_RNA) where: Base-Base interactions energy: -57.605 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.166 local terms energy: -68.001463 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -8.178 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -303.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201805 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.388 local terms energy: -115.091772 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -311.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.421861 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.431 local terms energy: -95.033362 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -191.457111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.457111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.457111 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.279 local terms energy: -90.100398 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -10.400 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: 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -247.868756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.868756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.868756 (E_RNA) where: Base-Base interactions energy: -160.712 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.073 local terms energy: -87.084063 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -219.145084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.145084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.145084 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.246 local terms energy: -89.496935 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -10.578 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -177.561205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.561205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.561205 (E_RNA) where: Base-Base interactions energy: -104.126 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.489 local terms energy: -72.946183 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -114.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.961125 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.372 local terms energy: -74.369855 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -316.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.171262 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -101.409 Base-Backbone interact. energy: -1.960 local terms energy: -104.284786 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -304.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930013 (E_RNA) where: Base-Base interactions energy: -191.950 where: short stacking energy: -101.427 Base-Backbone interact. energy: 0.366 local terms energy: -113.345739 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -327.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.067322 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.204 local terms energy: -103.216155 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -190.002682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.002682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.002682 (E_RNA) where: Base-Base interactions energy: -103.920 where: short stacking energy: -55.938 Base-Backbone interact. energy: 0.144 local terms energy: -86.226359 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -262.602389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.602389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602389 (E_RNA) where: Base-Base interactions energy: -167.866 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.532 local terms energy: -94.204679 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -207.753958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.753958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.753958 (E_RNA) where: Base-Base interactions energy: -121.835 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.133 local terms energy: -85.786403 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -12.790 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -194.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.595974 (E_RNA) where: Base-Base interactions energy: -120.018 where: short stacking energy: -54.282 Base-Backbone interact. energy: 1.142 local terms energy: -75.720704 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -111.617278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617278 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.612 local terms energy: -70.712112 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.007853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.007853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.007853 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -29.701 Base-Backbone interact. energy: 1.341 local terms energy: -63.751781 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -319.825886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.825886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.825886 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -103.412 Base-Backbone interact. energy: 0.279 local terms energy: -110.995508 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -331.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890073 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.151 local terms energy: -107.524698 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -283.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216812 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.332 local terms energy: -85.925460 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -301.564356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.564356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.564356 (E_RNA) where: Base-Base interactions energy: -185.902 where: short stacking energy: -104.638 Base-Backbone interact. energy: 2.342 local terms energy: -118.004170 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -153.737148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.737148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.737148 (E_RNA) where: Base-Base interactions energy: -73.384 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.499 local terms energy: -79.854410 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -224.087897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.087897 (E_RNA) where: Base-Base interactions energy: -138.056 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.148 local terms energy: -85.883968 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -140.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.315744 (E_RNA) where: Base-Base interactions energy: -60.932 where: short stacking energy: -51.121 Base-Backbone interact. energy: -0.448 local terms energy: -78.935300 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -210.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.189692 (E_RNA) where: Base-Base interactions energy: -124.834 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.741 local terms energy: -84.615140 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -117.195664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.195664 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -35.787 Base-Backbone interact. energy: 0.441 local terms energy: -72.904598 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -340.764254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764254 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.713 local terms energy: -114.142199 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -309.603690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.603690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.603690 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.262 local terms energy: -104.568720 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -320.203238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.203238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.203238 (E_RNA) where: Base-Base interactions energy: -207.253 where: short stacking energy: -102.688 Base-Backbone interact. energy: -0.297 local terms energy: -112.653590 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -273.650797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.650797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.650797 (E_RNA) where: Base-Base interactions energy: -166.772 where: short stacking energy: -85.065 Base-Backbone interact. energy: -1.261 local terms energy: -105.618135 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -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: -148.155657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.155657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.155657 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -64.008 Base-Backbone interact. energy: -0.149 local terms energy: -83.997999 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -12.800 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -212.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.330466 (E_RNA) where: Base-Base interactions energy: -131.108 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.050 local terms energy: -81.172456 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -123.109877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.109877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.109877 (E_RNA) where: Base-Base interactions energy: -54.243 where: short stacking energy: -40.629 Base-Backbone interact. energy: -0.542 local terms energy: -68.324627 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -210.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.577421 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.318 local terms energy: -85.006722 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -112.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.465346 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.007 local terms energy: -69.676662 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -372.956291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956291 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.130 local terms energy: -118.148652 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -334.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291888 (E_RNA) where: Base-Base interactions energy: -222.267 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.305 local terms energy: -111.720333 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -310.849600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.849600 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -103.418 Base-Backbone interact. energy: -1.622 local terms energy: -104.794092 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -272.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.726644 (E_RNA) where: Base-Base interactions energy: -175.679 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.783 local terms energy: -96.265079 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -275.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.490524 (E_RNA) where: Base-Base interactions energy: -176.647 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.007 local terms energy: -98.836714 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -136.543169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.543169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.543169 (E_RNA) where: Base-Base interactions energy: -71.528 where: short stacking energy: -61.065 Base-Backbone interact. energy: -0.414 local terms energy: -64.600290 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -255.922481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.922481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922481 (E_RNA) where: Base-Base interactions energy: -174.303 where: short stacking energy: -81.916 Base-Backbone interact. energy: 1.216 local terms energy: -82.835884 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -15.056 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -127.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.461177 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -41.188 Base-Backbone interact. energy: 0.110 local terms energy: -80.748547 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -148.964467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.964467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.964467 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.404 local terms energy: -68.321496 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -369.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437816 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.608 local terms energy: -121.436197 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -337.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.738772 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -98.629 Base-Backbone interact. energy: 1.916 local terms energy: -109.936145 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -24.417 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -300.888501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.888501 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -88.938 Base-Backbone interact. energy: -1.228 local terms energy: -113.029150 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.914 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -294.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.648516 (E_RNA) where: Base-Base interactions energy: -189.562 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.599 local terms energy: -104.487675 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -281.835601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.835601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835601 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.669 local terms energy: -102.901236 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -265.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.876629 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -83.369 Base-Backbone interact. energy: -0.560 local terms energy: -93.973892 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -293.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938491 (E_RNA) where: Base-Base interactions energy: -190.825 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.147 local terms energy: -102.966841 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.512 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: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -135.710115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.710115 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.103 local terms energy: -80.705171 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: 1.898 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -117.132859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.132859 (E_RNA) where: Base-Base interactions energy: -43.400 where: short stacking energy: -35.545 Base-Backbone interact. energy: -0.116 local terms energy: -73.617279 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -110.818933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.818933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.818933 (E_RNA) where: Base-Base interactions energy: -47.136 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.734 local terms energy: -62.948342 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -317.566988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.566988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.566988 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -96.369 Base-Backbone interact. energy: 0.006 local terms energy: -106.743345 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -331.532258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.532258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.532258 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -108.769 Base-Backbone interact. energy: -0.953 local terms energy: -116.011582 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -294.304000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.304000 (E_RNA) where: Base-Base interactions energy: -189.966 where: short stacking energy: -82.816 Base-Backbone interact. energy: -1.305 local terms energy: -103.033140 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -264.840704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.840704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.840704 (E_RNA) where: Base-Base interactions energy: -172.821 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.079 local terms energy: -91.940250 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -20.649 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: 13 Temperature: 1.150000 Total energy: -283.453481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.453481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.453481 (E_RNA) where: Base-Base interactions energy: -177.951 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.251 local terms energy: -105.251837 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -26.435 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: 13 Temperature: 1.200000 Total energy: -234.913808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.913808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913808 (E_RNA) where: Base-Base interactions energy: -143.248 where: short stacking energy: -75.478 Base-Backbone interact. energy: 0.556 local terms energy: -92.222466 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -133.860337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.860337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.860337 (E_RNA) where: Base-Base interactions energy: -53.284 where: short stacking energy: -43.002 Base-Backbone interact. energy: -0.221 local terms energy: -80.355831 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -126.847738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.847738 (E_RNA) where: Base-Base interactions energy: -46.548 where: short stacking energy: -46.172 Base-Backbone interact. energy: -0.222 local terms energy: -80.077348 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -116.600464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600464 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -40.236 Base-Backbone interact. energy: -0.166 local terms energy: -76.198279 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -318.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.148520 (E_RNA) where: Base-Base interactions energy: -199.519 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.248 local terms energy: -118.380910 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -324.170599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.170599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.170599 (E_RNA) where: Base-Base interactions energy: -200.508 where: short stacking energy: -98.065 Base-Backbone interact. energy: -1.231 local terms energy: -122.432446 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -325.203721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.203721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.203721 (E_RNA) where: Base-Base interactions energy: -225.353 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.195 local terms energy: -99.655424 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -282.268605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.268605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268605 (E_RNA) where: Base-Base interactions energy: -168.660 where: short stacking energy: -82.432 Base-Backbone interact. energy: 2.120 local terms energy: -115.727823 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -256.563223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.563223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.563223 (E_RNA) where: Base-Base interactions energy: -154.393 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.064 local terms energy: -102.106575 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.576 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: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -173.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.808087 (E_RNA) where: Base-Base interactions energy: -88.347 where: short stacking energy: -45.748 Base-Backbone interact. energy: -1.033 local terms energy: -84.427201 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -151.194862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.194862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.194862 (E_RNA) where: Base-Base interactions energy: -72.804 where: short stacking energy: -47.798 Base-Backbone interact. energy: 1.025 local terms energy: -79.415784 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.263 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -137.986388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.986388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.986388 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -41.732 Base-Backbone interact. energy: 0.408 local terms energy: -71.936889 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -8.069 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -122.567959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.567959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.567959 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.469 local terms energy: -67.736572 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994167 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -112.727 Base-Backbone interact. energy: 1.012 local terms energy: -129.626180 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -337.266942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.266942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.266942 (E_RNA) where: Base-Base interactions energy: -214.524 where: short stacking energy: -99.420 Base-Backbone interact. energy: -1.407 local terms energy: -121.335529 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -320.899211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.899211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899211 (E_RNA) where: Base-Base interactions energy: -213.200 where: short stacking energy: -88.618 Base-Backbone interact. energy: 0.352 local terms energy: -108.051306 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -290.356250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356250 (E_RNA) where: Base-Base interactions energy: -198.986 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.143 local terms energy: -91.227896 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -313.751318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.751318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.751318 (E_RNA) where: Base-Base interactions energy: -209.465 where: short stacking energy: -88.929 Base-Backbone interact. energy: 0.831 local terms energy: -105.116734 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -259.033869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.033869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033869 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.118 local terms energy: -95.571224 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -181.815428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.815428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.815428 (E_RNA) where: Base-Base interactions energy: -99.995 where: short stacking energy: -69.761 Base-Backbone interact. energy: 0.611 local terms energy: -82.431478 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -138.401529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.401529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.401529 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -54.048 Base-Backbone interact. energy: -0.275 local terms energy: -75.798124 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -136.733493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.733493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.733493 (E_RNA) where: Base-Base interactions energy: -65.151 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.080 local terms energy: -71.502514 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -112.440472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.440472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.440472 (E_RNA) where: Base-Base interactions energy: -44.463 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.501 local terms energy: -67.475496 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -1.710 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -367.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744208 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.197 local terms energy: -123.937504 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -352.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.802471 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -113.644 Base-Backbone interact. energy: -1.221 local terms energy: -119.511506 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -33.734 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -306.022653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.022653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022653 (E_RNA) where: Base-Base interactions energy: -190.768 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.558 local terms energy: -114.696374 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -12.117 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -298.603977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.603977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603977 (E_RNA) where: Base-Base interactions energy: -203.056 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.369 local terms energy: -95.178558 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -316.600435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.600435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600435 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -86.478 Base-Backbone interact. energy: -0.636 local terms energy: -100.850030 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -248.115395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.115395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.115395 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.528 local terms energy: -100.827013 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -139.597349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.597349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597349 (E_RNA) where: Base-Base interactions energy: -63.000 where: short stacking energy: -53.668 Base-Backbone interact. energy: -0.316 local terms energy: -76.280906 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -156.588897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.588897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.588897 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -38.239 Base-Backbone interact. energy: 2.359 local terms energy: -80.292589 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -119.336921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.336921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.336921 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -35.355 Base-Backbone interact. energy: 2.774 local terms energy: -52.075610 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -135.228691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.228691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.228691 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -35.466 Base-Backbone interact. energy: -0.546 local terms energy: -65.925657 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -348.089682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.089682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.089682 (E_RNA) where: Base-Base interactions energy: -227.216 where: short stacking energy: -107.202 Base-Backbone interact. energy: -1.754 local terms energy: -119.120264 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -303.113613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.113613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.113613 (E_RNA) where: Base-Base interactions energy: -199.717 where: short stacking energy: -100.116 Base-Backbone interact. energy: -0.044 local terms energy: -103.351923 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -329.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.494975 (E_RNA) where: Base-Base interactions energy: -209.464 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.263 local terms energy: -119.767829 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -293.830838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.830838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830838 (E_RNA) where: Base-Base interactions energy: -197.256 where: short stacking energy: -88.457 Base-Backbone interact. energy: -0.723 local terms energy: -95.851033 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -20.658 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -315.920198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.920198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.920198 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -95.732 Base-Backbone interact. energy: -0.045 local terms energy: -97.492916 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.888 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -134.962630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.962630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.962630 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.312 local terms energy: -79.551846 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -154.763142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.763142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.763142 (E_RNA) where: Base-Base interactions energy: -78.979 where: short stacking energy: -44.819 Base-Backbone interact. energy: 0.466 local terms energy: -76.250482 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -1.205 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: 17 Temperature: 1.300000 Total energy: -118.191670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.191670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.191670 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -39.143 Base-Backbone interact. energy: 0.543 local terms energy: -76.291910 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -113.938222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.938222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.938222 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -36.154 Base-Backbone interact. energy: -0.519 local terms energy: -74.263228 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -0.176 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: 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -353.802707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.802707 (E_RNA) where: Base-Base interactions energy: -244.178 where: short stacking energy: -97.784 Base-Backbone interact. energy: -1.492 local terms energy: -108.132522 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -340.367648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.367648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.367648 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.784 local terms energy: -113.766343 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -289.897159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.897159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.897159 (E_RNA) where: Base-Base interactions energy: -191.433 where: short stacking energy: -92.415 Base-Backbone interact. energy: 1.053 local terms energy: -99.516895 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -22.385 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: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -323.100220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.100220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.100220 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.611 local terms energy: -109.839167 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -276.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902503 (E_RNA) where: Base-Base interactions energy: -195.970 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.162 local terms energy: -80.770360 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -158.417792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.417792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.417792 (E_RNA) where: Base-Base interactions energy: -83.574 where: short stacking energy: -69.034 Base-Backbone interact. energy: 2.710 local terms energy: -77.553328 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -127.904899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.904899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.904899 (E_RNA) where: Base-Base interactions energy: -59.609 where: short stacking energy: -27.827 Base-Backbone interact. energy: 1.612 local terms energy: -69.907576 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: 0.422 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: 18 Temperature: 1.300000 Total energy: -127.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520721 (E_RNA) where: Base-Base interactions energy: -51.617 where: short stacking energy: -37.234 Base-Backbone interact. energy: -0.391 local terms energy: -75.512564 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -2.923 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -149.079146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.079146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.079146 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.854 local terms energy: -77.564541 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -342.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.277541 (E_RNA) where: Base-Base interactions energy: -229.851 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.541 local terms energy: -111.885041 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -344.778057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778057 (E_RNA) where: Base-Base interactions energy: -236.010 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.925 local terms energy: -107.843144 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -28.400 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -337.426596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.426596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.426596 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.156 local terms energy: -107.177530 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -294.127880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127880 (E_RNA) where: Base-Base interactions energy: -188.016 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.299 local terms energy: -105.812788 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.303 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: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -250.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684118 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -76.219 Base-Backbone interact. energy: 1.265 local terms energy: -95.219648 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -13.690 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: 19 Temperature: 1.200000 Total energy: -129.595525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.595525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.595525 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -43.760 Base-Backbone interact. energy: -0.374 local terms energy: -77.825672 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -3.919 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -130.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.012490 (E_RNA) where: Base-Base interactions energy: -56.906 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.548 local terms energy: -72.559040 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -134.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138542 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.187 local terms energy: -77.490369 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -3.382 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.480530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.480530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.480530 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -39.159 Base-Backbone interact. energy: -0.011 local terms energy: -72.810605 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -325.670494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.670494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.670494 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.503 local terms energy: -104.479546 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.686 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -345.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.048611 (E_RNA) where: Base-Base interactions energy: -225.059 where: short stacking energy: -103.251 Base-Backbone interact. energy: 0.132 local terms energy: -120.121961 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -338.898591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.898591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.898591 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.645 local terms energy: -111.335637 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -249.597572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.597572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.597572 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.583 local terms energy: -89.287345 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -290.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340822 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.013 local terms energy: -95.876133 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.396 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -132.782536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.782536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.782536 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -32.781 Base-Backbone interact. energy: -1.558 local terms energy: -75.619661 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -1.248 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -135.250974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250974 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -45.310 Base-Backbone interact. energy: 1.344 local terms energy: -62.541403 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.736 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -123.535048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.535048 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.258 local terms energy: -76.712471 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -0.795 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -107.911972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911972 (E_RNA) where: Base-Base interactions energy: -43.995 where: short stacking energy: -33.658 Base-Backbone interact. energy: 0.048 local terms energy: -63.964610 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -343.073671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.073671 (E_RNA) where: Base-Base interactions energy: -230.516 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.348 local terms energy: -112.210235 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -336.677237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.677237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.677237 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.535 local terms energy: -104.608594 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -274.810999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810999 (E_RNA) where: Base-Base interactions energy: -167.610 where: short stacking energy: -87.549 Base-Backbone interact. energy: 0.659 local terms energy: -107.860068 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -332.088573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.088573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.088573 (E_RNA) where: Base-Base interactions energy: -224.129 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.699 local terms energy: -107.260874 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -32.168 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -290.042842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.042842 (E_RNA) where: Base-Base interactions energy: -184.155 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.286 local terms energy: -105.601390 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -152.760844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.760844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.760844 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.144 local terms energy: -85.386832 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -184.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.448382 (E_RNA) where: Base-Base interactions energy: -104.190 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.259 local terms energy: -79.999727 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -13.140 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: 21 Temperature: 1.300000 Total energy: -125.454193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.454193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.454193 (E_RNA) where: Base-Base interactions energy: -61.209 where: short stacking energy: -35.978 Base-Backbone interact. energy: 0.073 local terms energy: -64.318196 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -117.352843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.352843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352843 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -39.818 Base-Backbone interact. energy: -0.126 local terms energy: -70.403207 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -353.824522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.824522 (E_RNA) where: Base-Base interactions energy: -236.510 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.207 local terms energy: -117.107616 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -358.262077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.262077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.262077 (E_RNA) where: Base-Base interactions energy: -240.042 where: short stacking energy: -116.122 Base-Backbone interact. energy: -0.176 local terms energy: -118.044161 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -335.744853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.744853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744853 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -100.150 Base-Backbone interact. energy: -1.849 local terms energy: -110.718832 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -25.862 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: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -272.201499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.201499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.201499 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -90.551 Base-Backbone interact. energy: 0.789 local terms energy: -98.229436 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -328.996210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.996210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996210 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -98.929 Base-Backbone interact. energy: 0.277 local terms energy: -111.287357 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -31.673 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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -269.532367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.532367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.532367 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.157 local terms energy: -100.857555 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -21.961 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -201.643517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643517 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.557 local terms energy: -91.390545 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -13.727 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -172.369752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.369752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.369752 (E_RNA) where: Base-Base interactions energy: -90.809 where: short stacking energy: -45.263 Base-Backbone interact. energy: 0.904 local terms energy: -82.464632 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -3.406 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -173.017137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.017137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.017137 (E_RNA) where: Base-Base interactions energy: -97.156 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.451 local terms energy: -75.410664 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -172.837567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.837567 (E_RNA) where: Base-Base interactions energy: -89.945 where: short stacking energy: -46.922 Base-Backbone interact. energy: 0.082 local terms energy: -82.974392 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -13.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -357.390584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.390584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390584 (E_RNA) where: Base-Base interactions energy: -238.439 where: short stacking energy: -114.598 Base-Backbone interact. energy: 0.278 local terms energy: -119.229493 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -19.231 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -356.890411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.890411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.890411 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.343 local terms energy: -113.391746 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -340.111044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.111044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.111044 (E_RNA) where: Base-Base interactions energy: -228.458 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.808 local terms energy: -110.845568 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -296.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.549260 (E_RNA) where: Base-Base interactions energy: -194.866 where: short stacking energy: -85.177 Base-Backbone interact. energy: -0.671 local terms energy: -101.011899 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.324 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -328.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.610209 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -109.384 Base-Backbone interact. energy: -2.039 local terms energy: -88.294288 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -259.661988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.661988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.661988 (E_RNA) where: Base-Base interactions energy: -173.348 where: short stacking energy: -77.539 Base-Backbone interact. energy: 0.168 local terms energy: -86.481832 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -198.507867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.507867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.507867 (E_RNA) where: Base-Base interactions energy: -111.912 where: short stacking energy: -58.750 Base-Backbone interact. energy: -1.711 local terms energy: -84.885512 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -202.266322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.266322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.266322 (E_RNA) where: Base-Base interactions energy: -125.383 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.150 local terms energy: -76.733800 where: bonds (distance) C4'-P energy: -5.180 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -142.599772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.599772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.599772 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.583 local terms energy: -69.500790 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -176.921627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.921627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.921627 (E_RNA) where: Base-Base interactions energy: -95.580 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.196 local terms energy: -81.145750 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -370.195866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195866 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -111.214 Base-Backbone interact. energy: -0.267 local terms energy: -125.149291 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.177 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: 24 Temperature: 0.950000 Total energy: -354.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.523156 (E_RNA) where: Base-Base interactions energy: -238.026 where: short stacking energy: -110.884 Base-Backbone interact. energy: -0.185 local terms energy: -116.312040 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -302.112893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.112893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.112893 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.083 local terms energy: -94.218759 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -302.861666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.861666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861666 (E_RNA) where: Base-Base interactions energy: -202.215 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.459 local terms energy: -100.187807 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -287.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208549 (E_RNA) where: Base-Base interactions energy: -182.595 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.220 local terms energy: -104.393248 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -23.762 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -314.195067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.195067 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -105.791 Base-Backbone interact. energy: 0.087 local terms energy: -101.005669 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -187.901903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.901903 (E_RNA) where: Base-Base interactions energy: -98.972 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.185 local terms energy: -88.744860 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -134.108809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.108809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.108809 (E_RNA) where: Base-Base interactions energy: -55.237 where: short stacking energy: -41.125 Base-Backbone interact. energy: -0.222 local terms energy: -78.649496 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -125.242781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.242781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.242781 (E_RNA) where: Base-Base interactions energy: -46.036 where: short stacking energy: -39.244 Base-Backbone interact. energy: 0.929 local terms energy: -80.136496 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -122.530568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530568 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -39.673 Base-Backbone interact. energy: -0.518 local terms energy: -82.339399 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -367.142574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.142574 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.028 local terms energy: -119.767993 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -35.886 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -349.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244078 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -105.690 Base-Backbone interact. energy: 0.864 local terms energy: -111.563963 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -290.693843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.693843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.693843 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.114 local terms energy: -99.750946 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.642 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -287.349121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.349121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.349121 (E_RNA) where: Base-Base interactions energy: -184.249 where: short stacking energy: -89.846 Base-Backbone interact. energy: -0.071 local terms energy: -103.028933 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -311.066284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066284 (E_RNA) where: Base-Base interactions energy: -199.308 where: short stacking energy: -92.102 Base-Backbone interact. energy: 1.425 local terms energy: -113.182709 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -322.563093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.563093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.563093 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.358 local terms energy: -103.381368 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -24.931 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: 25 Temperature: 1.200000 Total energy: -189.538132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.538132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.538132 (E_RNA) where: Base-Base interactions energy: -101.849 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.278 local terms energy: -87.411369 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -122.204955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.204955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.204955 (E_RNA) where: Base-Base interactions energy: -54.782 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.265 local terms energy: -67.157842 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -137.949777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.949777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.949777 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -41.757 Base-Backbone interact. energy: -0.080 local terms energy: -68.521164 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -106.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461050 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -38.291 Base-Backbone interact. energy: 3.730 local terms energy: -64.256246 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -347.505608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.505608 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -109.459 Base-Backbone interact. energy: 4.399 local terms energy: -115.527294 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -375.310305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.310305 (E_RNA) where: Base-Base interactions energy: -248.058 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.880 local terms energy: -126.372144 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.084 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -307.860657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.860657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.860657 (E_RNA) where: Base-Base interactions energy: -207.562 where: short stacking energy: -96.116 Base-Backbone interact. energy: -0.303 local terms energy: -99.995795 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -21.193 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -299.728440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.728440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.728440 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.739 local terms energy: -112.818395 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.423 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -304.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.938598 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.252 local terms energy: -94.798397 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -18.148 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -310.104783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.104783 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.139 local terms energy: -98.939167 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -202.562864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.562864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.562864 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.334 local terms energy: -95.458907 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -7.502 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -135.904337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.904337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.904337 (E_RNA) where: Base-Base interactions energy: -68.705 where: short stacking energy: -54.704 Base-Backbone interact. energy: 1.144 local terms energy: -68.343066 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -115.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.199539 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -34.790 Base-Backbone interact. energy: 0.465 local terms energy: -66.773082 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: 5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -105.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.048322 (E_RNA) where: Base-Base interactions energy: -33.950 where: short stacking energy: -31.629 Base-Backbone interact. energy: 0.060 local terms energy: -71.158363 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -14.662 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -353.519096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.519096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.519096 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.652 local terms energy: -112.748694 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.538 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -363.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.720215 (E_RNA) where: Base-Base interactions energy: -245.952 where: short stacking energy: -109.111 Base-Backbone interact. energy: -0.010 local terms energy: -117.758042 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.370 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -316.600162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.600162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600162 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -104.843 Base-Backbone interact. energy: 1.683 local terms energy: -104.952772 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -16.716 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -314.965491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.965491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.965491 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -88.456 Base-Backbone interact. energy: -1.298 local terms energy: -103.574058 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -289.267353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.267353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.267353 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.295 local terms energy: -104.542147 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -24.636 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -304.206129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.206129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.206129 (E_RNA) where: Base-Base interactions energy: -202.172 where: short stacking energy: -90.848 Base-Backbone interact. energy: -1.426 local terms energy: -100.607659 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -194.109323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.109323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.109323 (E_RNA) where: Base-Base interactions energy: -110.198 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.080 local terms energy: -83.831420 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -15.807 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -155.610633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.610633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.610633 (E_RNA) where: Base-Base interactions energy: -72.983 where: short stacking energy: -48.639 Base-Backbone interact. energy: -0.068 local terms energy: -82.559090 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -7.284 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: 27 Temperature: 1.300000 Total energy: -126.522184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.522184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.522184 (E_RNA) where: Base-Base interactions energy: -53.407 where: short stacking energy: -32.898 Base-Backbone interact. energy: -0.226 local terms energy: -72.889067 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -111.838797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.838797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.838797 (E_RNA) where: Base-Base interactions energy: -35.507 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.665 local terms energy: -75.666727 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -355.704624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704624 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.119 local terms energy: -115.687472 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -26.316 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -364.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769688 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.767 local terms energy: -123.320810 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -335.289645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.289645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.289645 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.993 local terms energy: -117.862234 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -306.899848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.899848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.899848 (E_RNA) where: Base-Base interactions energy: -216.965 where: short stacking energy: -100.915 Base-Backbone interact. energy: 2.878 local terms energy: -92.812771 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -16.352 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -306.646510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.646510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.646510 (E_RNA) where: Base-Base interactions energy: -208.448 where: short stacking energy: -89.879 Base-Backbone interact. energy: 2.300 local terms energy: -100.498208 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -277.095460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.095460 (E_RNA) where: Base-Base interactions energy: -178.321 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.630 local terms energy: -98.144710 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -212.650256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.650256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.650256 (E_RNA) where: Base-Base interactions energy: -112.856 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.267 local terms energy: -99.527379 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -19.300 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -141.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.654822 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.393 local terms energy: -84.287682 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -128.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.079307 (E_RNA) where: Base-Base interactions energy: -56.757 where: short stacking energy: -40.734 Base-Backbone interact. energy: -0.283 local terms energy: -71.039136 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -11.047 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -124.373036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373036 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -50.234 Base-Backbone interact. energy: 3.022 local terms energy: -71.329505 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -355.276056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.276056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.276056 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.691 local terms energy: -110.706549 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -16.564 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -362.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.680653 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.095 local terms energy: -113.980348 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -336.949364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949364 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -105.464 Base-Backbone interact. energy: -0.343 local terms energy: -104.929507 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -17.195 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -328.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.129531 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.717 local terms energy: -108.018530 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -315.696274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.696274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.696274 (E_RNA) where: Base-Base interactions energy: -217.249 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.256 local terms energy: -98.191417 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -282.661977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.661977 (E_RNA) where: Base-Base interactions energy: -181.625 where: short stacking energy: -90.002 Base-Backbone interact. energy: -0.208 local terms energy: -100.829090 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -11.900 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -225.289792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.289792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289792 (E_RNA) where: Base-Base interactions energy: -144.466 where: short stacking energy: -67.091 Base-Backbone interact. energy: 0.073 local terms energy: -80.896976 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -145.147708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.147708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.147708 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.208 local terms energy: -79.487414 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -135.132647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.132647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.132647 (E_RNA) where: Base-Base interactions energy: -77.245 where: short stacking energy: -43.041 Base-Backbone interact. energy: -0.249 local terms energy: -57.638212 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -176.566824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.566824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.566824 (E_RNA) where: Base-Base interactions energy: -84.022 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.300 local terms energy: -92.245580 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -358.207194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.207194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207194 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.110 local terms energy: -116.556641 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -373.833129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.833129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.833129 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.634 local terms energy: -119.183529 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -333.334750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.334750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334750 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -93.055 Base-Backbone interact. energy: 0.223 local terms energy: -103.727831 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.701 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -340.775904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.775904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.775904 (E_RNA) where: Base-Base interactions energy: -224.342 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.265 local terms energy: -116.168355 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -31.829 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -292.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.036400 (E_RNA) where: Base-Base interactions energy: -188.819 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.308 local terms energy: -102.909962 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -317.923767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923767 (E_RNA) where: Base-Base interactions energy: -216.555 where: short stacking energy: -83.651 Base-Backbone interact. energy: 0.554 local terms energy: -101.922380 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -237.613545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613545 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.250 local terms energy: -87.124536 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -9.516 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -128.899129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.899129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.899129 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -46.351 Base-Backbone interact. energy: -0.285 local terms energy: -78.095221 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -189.382416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.382416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.382416 (E_RNA) where: Base-Base interactions energy: -107.663 where: short stacking energy: -64.814 Base-Backbone interact. energy: 0.198 local terms energy: -81.917322 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -105.355519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.355519 (E_RNA) where: Base-Base interactions energy: -38.319 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.376 local terms energy: -66.661003 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -1.727 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: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -358.854792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.854792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854792 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.135 local terms energy: -117.784170 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -364.326989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.326989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326989 (E_RNA) where: Base-Base interactions energy: -241.742 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.443 local terms energy: -122.141769 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -326.872466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.872466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872466 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -101.269 Base-Backbone interact. energy: -1.586 local terms energy: -114.989848 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.456 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -329.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.114274 (E_RNA) where: Base-Base interactions energy: -231.607 where: short stacking energy: -93.418 Base-Backbone interact. energy: -2.243 local terms energy: -95.264273 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -287.911456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.911456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.911456 (E_RNA) where: Base-Base interactions energy: -186.309 where: short stacking energy: -89.274 Base-Backbone interact. energy: -0.025 local terms energy: -101.577077 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -31.536 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -308.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.748810 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.437 local terms energy: -102.104252 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -239.280483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.280483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.280483 (E_RNA) where: Base-Base interactions energy: -150.383 where: short stacking energy: -68.090 Base-Backbone interact. energy: -1.494 local terms energy: -87.403641 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -9.876 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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -193.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.584157 (E_RNA) where: Base-Base interactions energy: -115.421 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.133 local terms energy: -78.029645 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -117.404635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404635 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -40.554 Base-Backbone interact. energy: -0.181 local terms energy: -74.883078 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -4.859 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -119.242084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.242084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.242084 (E_RNA) where: Base-Base interactions energy: -47.941 where: short stacking energy: -35.717 Base-Backbone interact. energy: 1.424 local terms energy: -72.725511 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -367.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.846153 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -112.341 Base-Backbone interact. energy: -1.007 local terms energy: -120.801565 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -35.554 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -343.494930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.494930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.494930 (E_RNA) where: Base-Base interactions energy: -227.314 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.203 local terms energy: -115.977242 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -329.467892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.467892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.467892 (E_RNA) where: Base-Base interactions energy: -224.461 where: short stacking energy: -99.506 Base-Backbone interact. energy: 3.050 local terms energy: -108.056874 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -22.026 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -327.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.061116 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.388 local terms energy: -94.753851 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -323.441630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.441630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.441630 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.472 local terms energy: -98.187533 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -23.899 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -270.450438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.450438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.450438 (E_RNA) where: Base-Base interactions energy: -173.444 where: short stacking energy: -84.848 Base-Backbone interact. energy: 0.266 local terms energy: -97.272475 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -247.158336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.158336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.158336 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.328 local terms energy: -90.204382 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -19.362 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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -184.300944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.300944 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -62.800 Base-Backbone interact. energy: -0.126 local terms energy: -88.039772 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.323042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.323042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.323042 (E_RNA) where: Base-Base interactions energy: -50.813 where: short stacking energy: -48.353 Base-Backbone interact. energy: -0.084 local terms energy: -72.426173 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -5.315 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -118.871718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.871718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.871718 (E_RNA) where: Base-Base interactions energy: -36.508 where: short stacking energy: -34.144 Base-Backbone interact. energy: -0.097 local terms energy: -82.266959 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -4.060 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -376.541665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541665 (E_RNA) where: Base-Base interactions energy: -251.455 where: short stacking energy: -120.712 Base-Backbone interact. energy: 0.540 local terms energy: -125.627282 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -314.184994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.184994 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -106.063 Base-Backbone interact. energy: 2.615 local terms energy: -95.527113 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -21.209 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -327.559824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559824 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -94.251 Base-Backbone interact. energy: -1.196 local terms energy: -108.594799 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -337.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544449 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.992 local terms energy: -115.872908 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -31.455 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -311.165141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.165141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.165141 (E_RNA) where: Base-Base interactions energy: -209.714 where: short stacking energy: -83.362 Base-Backbone interact. energy: -0.123 local terms energy: -101.328253 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -18.930 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -266.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.797182 (E_RNA) where: Base-Base interactions energy: -168.404 where: short stacking energy: -78.496 Base-Backbone interact. energy: -1.618 local terms energy: -96.774229 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -262.749030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.749030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.749030 (E_RNA) where: Base-Base interactions energy: -171.719 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.329 local terms energy: -90.701535 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -23.016 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -129.324981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.324981 (E_RNA) where: Base-Base interactions energy: -57.074 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.438 local terms energy: -71.813202 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -176.885904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.885904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.885904 (E_RNA) where: Base-Base interactions energy: -89.355 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.089 local terms energy: -87.442254 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -8.069 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: 33 Temperature: 1.350000 Total energy: -118.646953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.646953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.646953 (E_RNA) where: Base-Base interactions energy: -41.573 where: short stacking energy: -41.581 Base-Backbone interact. energy: -0.896 local terms energy: -76.177972 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -1.206 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -372.884584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.884584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884584 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.202 local terms energy: -128.743004 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -325.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282196 (E_RNA) where: Base-Base interactions energy: -212.422 where: short stacking energy: -103.141 Base-Backbone interact. energy: -1.119 local terms energy: -111.741342 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -339.170591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.170591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.170591 (E_RNA) where: Base-Base interactions energy: -225.189 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.977 local terms energy: -113.004625 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -28.437 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -346.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822947 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -106.401 Base-Backbone interact. energy: 2.385 local terms energy: -111.738664 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -312.563307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.563307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.563307 (E_RNA) where: Base-Base interactions energy: -215.264 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.284 local terms energy: -97.014764 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -270.843988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.843988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.843988 (E_RNA) where: Base-Base interactions energy: -178.779 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.317 local terms energy: -91.747141 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -16.641 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: 34 Temperature: 1.200000 Total energy: -308.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.943551 (E_RNA) where: Base-Base interactions energy: -210.454 where: short stacking energy: -85.721 Base-Backbone interact. energy: -1.152 local terms energy: -97.338038 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -131.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.344544 (E_RNA) where: Base-Base interactions energy: -56.695 where: short stacking energy: -52.510 Base-Backbone interact. energy: 0.935 local terms energy: -75.584779 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -2.643 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -132.993617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.993617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.993617 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -50.140 Base-Backbone interact. energy: 0.130 local terms energy: -62.271663 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -9.239 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -173.325349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325349 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -42.987 Base-Backbone interact. energy: 0.015 local terms energy: -84.281810 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -6.989 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -382.623590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.623590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623590 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.011 local terms energy: -127.280657 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -39.027 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -351.010534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010534 (E_RNA) where: Base-Base interactions energy: -238.552 where: short stacking energy: -100.369 Base-Backbone interact. energy: 0.480 local terms energy: -112.938717 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -328.724615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.724615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.724615 (E_RNA) where: Base-Base interactions energy: -212.000 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.178 local terms energy: -116.546608 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -333.924261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.924261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924261 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -107.086 Base-Backbone interact. energy: -0.251 local terms energy: -106.776021 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -312.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099886 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.286 local terms energy: -87.904450 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -312.386667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.386667 (E_RNA) where: Base-Base interactions energy: -218.764 where: short stacking energy: -90.083 Base-Backbone interact. energy: -0.250 local terms energy: -93.372762 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -25.950 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -272.939663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.939663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.939663 (E_RNA) where: Base-Base interactions energy: -179.692 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.847 local terms energy: -92.400922 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -146.898420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.898420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.898420 (E_RNA) where: Base-Base interactions energy: -58.832 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.619 local terms energy: -87.447087 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.770178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.770178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.770178 (E_RNA) where: Base-Base interactions energy: -61.062 where: short stacking energy: -25.286 Base-Backbone interact. energy: 0.166 local terms energy: -65.874178 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: 3.997 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -156.292997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.292997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.292997 (E_RNA) where: Base-Base interactions energy: -91.083 where: short stacking energy: -50.775 Base-Backbone interact. energy: -0.335 local terms energy: -64.874891 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -369.004992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004992 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.149 local terms energy: -123.899549 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.976 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: 36 Temperature: 0.950000 Total energy: -356.555282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.555282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.555282 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -108.323 Base-Backbone interact. energy: 0.964 local terms energy: -100.472561 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -345.024528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024528 (E_RNA) where: Base-Base interactions energy: -230.269 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.575 local terms energy: -114.180752 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -313.114616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.114616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.114616 (E_RNA) where: Base-Base interactions energy: -201.459 where: short stacking energy: -93.362 Base-Backbone interact. energy: 1.508 local terms energy: -113.163755 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.712 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -330.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.311793 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -101.682 Base-Backbone interact. energy: -0.054 local terms energy: -107.845903 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -290.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.277790 (E_RNA) where: Base-Base interactions energy: -201.324 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.843 local terms energy: -88.110258 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -20.022 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -277.939350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.939350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.939350 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.091 local terms energy: -97.888374 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -120.124200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.124200 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.272 local terms energy: -60.188459 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -12.135 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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -159.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.728844 (E_RNA) where: Base-Base interactions energy: -80.480 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.301 local terms energy: -78.947933 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -104.507682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.507682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.507682 (E_RNA) where: Base-Base interactions energy: -31.434 where: short stacking energy: -31.434 Base-Backbone interact. energy: 0.573 local terms energy: -73.646963 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -365.843284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.843284 (E_RNA) where: Base-Base interactions energy: -247.457 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.227 local terms energy: -118.159327 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -345.238607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.238607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.238607 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.271 local terms energy: -111.261702 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.190 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -354.811612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.811612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811612 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -111.129 Base-Backbone interact. energy: 0.022 local terms energy: -114.701449 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -336.281298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.281298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.281298 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -97.454 Base-Backbone interact. energy: -1.342 local terms energy: -113.211224 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -28.760 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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -297.957555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.957555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.957555 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.366 local terms energy: -97.082181 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -271.775366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.775366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.775366 (E_RNA) where: Base-Base interactions energy: -173.586 where: short stacking energy: -86.982 Base-Backbone interact. energy: 2.456 local terms energy: -100.645240 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -280.040713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.040713 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -82.141 Base-Backbone interact. energy: 0.467 local terms energy: -93.285173 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.910 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -138.423512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.423512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.423512 (E_RNA) where: Base-Base interactions energy: -80.737 where: short stacking energy: -49.517 Base-Backbone interact. energy: 0.036 local terms energy: -57.722057 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.414784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.414784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.414784 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.189 local terms energy: -78.922621 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -115.568016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.568016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.568016 (E_RNA) where: Base-Base interactions energy: -48.137 where: short stacking energy: -27.327 Base-Backbone interact. energy: -1.450 local terms energy: -65.980433 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -368.666048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.666048 (E_RNA) where: Base-Base interactions energy: -246.488 where: short stacking energy: -116.304 Base-Backbone interact. energy: 1.760 local terms energy: -123.938050 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -367.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232986 (E_RNA) where: Base-Base interactions energy: -242.708 where: short stacking energy: -119.862 Base-Backbone interact. energy: -1.031 local terms energy: -123.493703 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -336.819580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.819580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.819580 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.946 local terms energy: -109.159180 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -14.324 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -336.025796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.025796 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -101.698 Base-Backbone interact. energy: -2.701 local terms energy: -101.686931 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.611 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -276.601870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.601870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.601870 (E_RNA) where: Base-Base interactions energy: -170.391 where: short stacking energy: -86.163 Base-Backbone interact. energy: 0.190 local terms energy: -106.400735 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -293.785782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.785782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.785782 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -95.373 Base-Backbone interact. energy: -2.128 local terms energy: -96.024421 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -20.757 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -277.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.904282 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -87.454 Base-Backbone interact. energy: 0.398 local terms energy: -95.344585 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -129.764981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.764981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.764981 (E_RNA) where: Base-Base interactions energy: -55.617 where: short stacking energy: -48.124 Base-Backbone interact. energy: 0.817 local terms energy: -74.964735 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.245 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -117.293093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.293093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.293093 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -36.281 Base-Backbone interact. energy: -0.344 local terms energy: -74.380227 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -11.661 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -119.450513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.450513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450513 (E_RNA) where: Base-Base interactions energy: -51.653 where: short stacking energy: -50.706 Base-Backbone interact. energy: 4.177 local terms energy: -71.974349 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -358.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.031900 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.005 local terms energy: -112.805234 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -380.148639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.148639 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.805 local terms energy: -127.082796 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.126 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: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -344.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.661595 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.917 local terms energy: -116.881704 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -322.295043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295043 (E_RNA) where: Base-Base interactions energy: -219.571 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.692 local terms energy: -102.031974 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -10.895 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -274.277633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.277633 (E_RNA) where: Base-Base interactions energy: -181.005 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.207 local terms energy: -93.065420 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -320.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386544 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.486 local terms energy: -96.739768 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -292.890214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.890214 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.176 local terms energy: -98.462641 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -133.427088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.427088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.427088 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.106 local terms energy: -78.241359 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -132.903245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903245 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.541 local terms energy: -70.543968 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -119.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.300855 (E_RNA) where: Base-Base interactions energy: -50.524 where: short stacking energy: -50.278 Base-Backbone interact. energy: -0.346 local terms energy: -68.431435 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -0.674 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -374.935451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.935451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.935451 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.208 local terms energy: -127.799815 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -348.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665681 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -107.680 Base-Backbone interact. energy: -0.131 local terms energy: -114.816998 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -347.664493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.664493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.664493 (E_RNA) where: Base-Base interactions energy: -235.556 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.059 local terms energy: -112.049468 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -334.707113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.707113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.707113 (E_RNA) where: Base-Base interactions energy: -230.432 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.320 local terms energy: -103.954590 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -316.257136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257136 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.935 local terms energy: -106.449710 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -23.064 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -282.622115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.622115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.622115 (E_RNA) where: Base-Base interactions energy: -178.863 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.937 local terms energy: -102.822210 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -312.990655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.990655 (E_RNA) where: Base-Base interactions energy: -212.037 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.949 local terms energy: -100.004556 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -128.378631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.378631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.378631 (E_RNA) where: Base-Base interactions energy: -44.530 where: short stacking energy: -39.459 Base-Backbone interact. energy: -0.283 local terms energy: -83.565721 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -115.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.464415 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -33.928 Base-Backbone interact. energy: -0.230 local terms energy: -69.964559 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -110.074414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.074414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.074414 (E_RNA) where: Base-Base interactions energy: -43.448 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.114 local terms energy: -66.512686 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -371.528498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.528498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.528498 (E_RNA) where: Base-Base interactions energy: -245.429 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.788 local terms energy: -125.311147 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.219 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -346.466595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.466595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.466595 (E_RNA) where: Base-Base interactions energy: -232.304 where: short stacking energy: -107.968 Base-Backbone interact. energy: 2.517 local terms energy: -116.679873 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -31.106 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -335.359152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.359152 (E_RNA) where: Base-Base interactions energy: -218.903 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.046 local terms energy: -116.410791 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -26.919 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -329.984766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.984766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.984766 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.594 local terms energy: -108.139070 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -319.436877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.436877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.436877 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.820 local terms energy: -96.607773 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -319.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285045 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.163 local terms energy: -95.565598 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -22.139 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -276.914503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914503 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.069 local terms energy: -110.972336 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.705054 (E_RNA) where: Base-Base interactions energy: -51.199 where: short stacking energy: -47.750 Base-Backbone interact. energy: -0.100 local terms energy: -68.405376 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -120.698631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.698631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.698631 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.056 local terms energy: -75.090271 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -7.795 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -100.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.725683 (E_RNA) where: Base-Base interactions energy: -29.775 where: short stacking energy: -29.364 Base-Backbone interact. energy: -0.191 local terms energy: -70.759628 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: 2.858 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -364.298858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.298858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.298858 (E_RNA) where: Base-Base interactions energy: -245.983 where: short stacking energy: -112.916 Base-Backbone interact. energy: -1.313 local terms energy: -117.003146 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -363.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.921364 (E_RNA) where: Base-Base interactions energy: -245.890 where: short stacking energy: -115.009 Base-Backbone interact. energy: 0.903 local terms energy: -118.933937 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -342.005049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.005049 (E_RNA) where: Base-Base interactions energy: -232.256 where: short stacking energy: -104.357 Base-Backbone interact. energy: -0.244 local terms energy: -109.505641 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -26.140 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -330.480369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.480369 (E_RNA) where: Base-Base interactions energy: -230.138 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.136 local terms energy: -100.206562 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -321.634132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.634132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.634132 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.216 local terms energy: -97.011200 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -317.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.410673 (E_RNA) where: Base-Base interactions energy: -220.930 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.423 local terms energy: -96.058007 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -281.370493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.370493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.370493 (E_RNA) where: Base-Base interactions energy: -186.148 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.063 local terms energy: -95.159358 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -109.538948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.538948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.538948 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -34.008 Base-Backbone interact. energy: -0.261 local terms energy: -75.269680 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: 0.559 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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -128.674987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.674987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.674987 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -47.980 Base-Backbone interact. energy: -1.230 local terms energy: -79.565114 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -122.060241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.060241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.060241 (E_RNA) where: Base-Base interactions energy: -44.995 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.612 local terms energy: -76.452850 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -360.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.053836 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.008 local terms energy: -112.051368 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -346.334445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.334445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.334445 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.034 local terms energy: -109.528797 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -13.525 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -354.609294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.609294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.609294 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.121 local terms energy: -120.758653 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.869 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -336.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.971296 (E_RNA) where: Base-Base interactions energy: -232.572 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.174 local terms energy: -104.225664 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -28.834 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -332.291873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.291873 (E_RNA) where: Base-Base interactions energy: -228.478 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.141 local terms energy: -103.672923 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.659 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -328.721776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.721776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.721776 (E_RNA) where: Base-Base interactions energy: -223.104 where: short stacking energy: -100.704 Base-Backbone interact. energy: 1.030 local terms energy: -106.648164 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -261.847123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.847123 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.784 local terms energy: -95.457155 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -153.080987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.080987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.080987 (E_RNA) where: Base-Base interactions energy: -73.229 where: short stacking energy: -44.502 Base-Backbone interact. energy: -0.263 local terms energy: -79.588392 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -118.683663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.683663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.683663 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -31.040 Base-Backbone interact. energy: 2.074 local terms energy: -73.421003 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -112.857555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.857555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.857555 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -33.058 Base-Backbone interact. energy: -0.350 local terms energy: -78.627204 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -356.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.433643 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -115.014 Base-Backbone interact. energy: -0.003 local terms energy: -117.177463 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -30.699 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -345.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.821707 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.146 local terms energy: -110.511160 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -341.128467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.128467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.128467 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.487 local terms energy: -111.062507 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -24.746 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -344.196026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.196026 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -106.941 Base-Backbone interact. energy: -0.282 local terms energy: -113.473435 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -323.682006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.682006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.682006 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.222 local terms energy: -115.221178 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -312.331440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.331440 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.332 local terms energy: -96.292035 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -266.904601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.904601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.904601 (E_RNA) where: Base-Base interactions energy: -173.412 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.185 local terms energy: -93.307318 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -26.063 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -122.879051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.879051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.879051 (E_RNA) where: Base-Base interactions energy: -53.409 where: short stacking energy: -35.592 Base-Backbone interact. energy: -0.474 local terms energy: -68.996191 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -15.677 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -121.443712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.443712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.443712 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -40.729 Base-Backbone interact. energy: -0.157 local terms energy: -76.030595 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -3.995 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -116.813750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.813750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.813750 (E_RNA) where: Base-Base interactions energy: -40.349 where: short stacking energy: -38.043 Base-Backbone interact. energy: 0.068 local terms energy: -76.532844 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -359.496631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.496631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.496631 (E_RNA) where: Base-Base interactions energy: -233.861 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.144 local terms energy: -125.491212 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -32.566 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -347.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.889702 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.332 local terms energy: -111.138305 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -18.976 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -341.827691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.827691 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -104.716 Base-Backbone interact. energy: -0.151 local terms energy: -113.025857 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.036 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -343.873720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873720 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -107.958 Base-Backbone interact. energy: 0.726 local terms energy: -118.162455 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.637 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -305.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332957 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -86.551 Base-Backbone interact. energy: -0.139 local terms energy: -97.389515 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -20.362 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: 45 Temperature: 1.150000 Total energy: -288.769115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.769115 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.288 local terms energy: -94.011428 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -258.669991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669991 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -76.575 Base-Backbone interact. energy: 0.004 local terms energy: -99.777991 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -129.717658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.717658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.717658 (E_RNA) where: Base-Base interactions energy: -60.651 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.252 local terms energy: -68.814013 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -1.140 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -157.286127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.286127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.286127 (E_RNA) where: Base-Base interactions energy: -84.811 where: short stacking energy: -52.808 Base-Backbone interact. energy: -1.070 local terms energy: -71.405021 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -107.102200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102200 (E_RNA) where: Base-Base interactions energy: -36.243 where: short stacking energy: -30.586 Base-Backbone interact. energy: 0.095 local terms energy: -70.954685 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -8.968 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -362.220455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.220455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.220455 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.039 local terms energy: -115.954644 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -366.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.608697 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -106.607 Base-Backbone interact. energy: -1.339 local terms energy: -114.652826 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -346.275215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.275215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.275215 (E_RNA) where: Base-Base interactions energy: -228.184 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.789 local terms energy: -117.302422 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -343.633737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.633737 (E_RNA) where: Base-Base interactions energy: -231.412 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.417 local terms energy: -111.804709 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -281.217886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.217886 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.551 local terms energy: -94.839623 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -316.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.916788 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.061 local terms energy: -100.883732 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -268.311416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.311416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.311416 (E_RNA) where: Base-Base interactions energy: -174.607 where: short stacking energy: -79.696 Base-Backbone interact. energy: 0.946 local terms energy: -94.650311 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -25.812 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -123.289340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.289340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.289340 (E_RNA) where: Base-Base interactions energy: -40.194 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.217 local terms energy: -82.878888 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -115.096248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.096248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.096248 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.380 local terms energy: -65.149699 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -152.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.690339 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -44.957 Base-Backbone interact. energy: 0.876 local terms energy: -63.167872 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -360.085245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.085245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.085245 (E_RNA) where: Base-Base interactions energy: -240.088 where: short stacking energy: -110.285 Base-Backbone interact. energy: -1.298 local terms energy: -118.699543 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -366.176611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.176611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.176611 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -115.019 Base-Backbone interact. energy: -0.765 local terms energy: -123.378894 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -346.189803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189803 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -105.287 Base-Backbone interact. energy: -0.362 local terms energy: -105.416488 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -347.741455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.741455 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.138 local terms energy: -115.906355 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.035 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: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -289.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.783932 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.403 local terms energy: -87.832678 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -18.358 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -295.396349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.396349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.396349 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.071 local terms energy: -101.422095 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.894 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -299.522727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.522727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.522727 (E_RNA) where: Base-Base interactions energy: -195.507 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.634 local terms energy: -103.381213 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -138.810161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.810161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.810161 (E_RNA) where: Base-Base interactions energy: -57.261 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.459 local terms energy: -81.089465 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.252 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -127.170422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.170422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.170422 (E_RNA) where: Base-Base interactions energy: -55.874 where: short stacking energy: -36.976 Base-Backbone interact. energy: 0.186 local terms energy: -71.482064 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -111.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.313638 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.164 local terms energy: -72.707975 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -379.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201226 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.038 local terms energy: -130.511841 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -37.886 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -350.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680026 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.243 local terms energy: -119.176092 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -30.876 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: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -354.348937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.348937 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.059 local terms energy: -121.068915 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -330.634746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634746 (E_RNA) where: Base-Base interactions energy: -230.934 where: short stacking energy: -83.391 Base-Backbone interact. energy: -1.393 local terms energy: -98.308292 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -305.301632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.301632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.301632 (E_RNA) where: Base-Base interactions energy: -197.708 where: short stacking energy: -92.840 Base-Backbone interact. energy: -0.052 local terms energy: -107.541692 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -301.689754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.689754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.689754 (E_RNA) where: Base-Base interactions energy: -206.198 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.173 local terms energy: -95.319381 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -310.698938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.698938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.698938 (E_RNA) where: Base-Base interactions energy: -206.480 where: short stacking energy: -88.339 Base-Backbone interact. energy: 0.228 local terms energy: -104.446753 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -17.250 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -164.680261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.680261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.680261 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -58.531 Base-Backbone interact. energy: 3.463 local terms energy: -89.632445 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -141.198551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.198551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.198551 (E_RNA) where: Base-Base interactions energy: -67.760 where: short stacking energy: -45.475 Base-Backbone interact. energy: -0.816 local terms energy: -72.622882 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -114.488678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.488678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.488678 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -38.995 Base-Backbone interact. energy: 0.297 local terms energy: -73.347787 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -1.519 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: 49 Temperature: 0.900000 Total energy: -370.658095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.658095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.658095 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.044 local terms energy: -124.951999 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -36.760 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: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -346.308854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.308854 (E_RNA) where: Base-Base interactions energy: -240.204 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.084 local terms energy: -106.020787 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -341.263804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263804 (E_RNA) where: Base-Base interactions energy: -232.271 where: short stacking energy: -105.801 Base-Backbone interact. energy: 0.609 local terms energy: -109.602005 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.082 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -288.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.986857 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -92.340 Base-Backbone interact. energy: 0.006 local terms energy: -107.711086 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -319.909245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.909245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.909245 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.219 local terms energy: -106.292378 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -302.242036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.242036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.242036 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.084 local terms energy: -98.295710 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -290.807724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.807724 (E_RNA) where: Base-Base interactions energy: -202.188 where: short stacking energy: -82.952 Base-Backbone interact. energy: -0.934 local terms energy: -87.685716 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -123.578373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.578373 (E_RNA) where: Base-Base interactions energy: -54.466 where: short stacking energy: -42.075 Base-Backbone interact. energy: 0.831 local terms energy: -69.943917 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.279 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -120.362292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.362292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.362292 (E_RNA) where: Base-Base interactions energy: -55.987 where: short stacking energy: -44.333 Base-Backbone interact. energy: 0.271 local terms energy: -64.646859 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.385162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385162 (E_RNA) where: Base-Base interactions energy: -41.993 where: short stacking energy: -40.729 Base-Backbone interact. energy: -0.120 local terms energy: -78.272500 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -3.582 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -374.228520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.228520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.228520 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.298 local terms energy: -123.588613 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -347.541038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.541038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.541038 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -105.386 Base-Backbone interact. energy: 0.177 local terms energy: -116.040048 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -334.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223694 (E_RNA) where: Base-Base interactions energy: -229.851 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.094 local terms energy: -104.278811 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -308.530162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.530162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.530162 (E_RNA) where: Base-Base interactions energy: -200.631 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.312 local terms energy: -107.586964 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -13.939 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -325.800734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.800734 (E_RNA) where: Base-Base interactions energy: -231.160 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.067 local terms energy: -94.573906 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -323.297795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.297795 (E_RNA) where: Base-Base interactions energy: -216.530 where: short stacking energy: -101.170 Base-Backbone interact. energy: 0.800 local terms energy: -107.567117 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -306.034151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.034151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.034151 (E_RNA) where: Base-Base interactions energy: -197.665 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.807 local terms energy: -107.562493 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -130.190735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.190735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.190735 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -40.430 Base-Backbone interact. energy: -0.182 local terms energy: -72.667368 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -124.733297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.733297 (E_RNA) where: Base-Base interactions energy: -57.478 where: short stacking energy: -48.981 Base-Backbone interact. energy: -0.061 local terms energy: -67.194468 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -112.519569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.519569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.519569 (E_RNA) where: Base-Base interactions energy: -45.254 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.404 local terms energy: -66.861607 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -365.499992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.499992 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.645 local terms energy: -120.234048 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -342.927255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.927255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927255 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.014 local terms energy: -110.596752 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -337.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.894422 (E_RNA) where: Base-Base interactions energy: -224.717 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.010 local terms energy: -113.167443 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -14.234 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -325.136218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.136218 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.006 local terms energy: -102.954759 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -291.296480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.296480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.296480 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.039 local terms energy: -112.350160 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -303.964329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.964329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.964329 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.590 local terms energy: -101.379846 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -302.647243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.647243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.647243 (E_RNA) where: Base-Base interactions energy: -216.241 where: short stacking energy: -92.055 Base-Backbone interact. energy: -0.560 local terms energy: -85.845765 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -3.014 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -128.946695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.946695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946695 (E_RNA) where: Base-Base interactions energy: -68.946 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.197 local terms energy: -59.804241 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -2.150 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -121.237803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.237803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.237803 (E_RNA) where: Base-Base interactions energy: -53.618 where: short stacking energy: -53.618 Base-Backbone interact. energy: 1.599 local terms energy: -69.218072 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -8.984 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -111.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.357538 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -34.952 Base-Backbone interact. energy: 1.535 local terms energy: -65.470935 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -358.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.008793 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.092 local terms energy: -113.555163 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.301 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -370.713252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.713252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.713252 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.633 local terms energy: -120.448106 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -38.447 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: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -333.276753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.276753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.276753 (E_RNA) where: Base-Base interactions energy: -222.193 where: short stacking energy: -96.596 Base-Backbone interact. energy: 0.281 local terms energy: -111.364769 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -338.471569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.471569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471569 (E_RNA) where: Base-Base interactions energy: -224.024 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.183 local terms energy: -114.264744 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -31.217 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -322.448133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.448133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.448133 (E_RNA) where: Base-Base interactions energy: -219.333 where: short stacking energy: -100.252 Base-Backbone interact. energy: -1.339 local terms energy: -101.776745 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -280.661478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.661478 (E_RNA) where: Base-Base interactions energy: -177.052 where: short stacking energy: -84.502 Base-Backbone interact. energy: -0.471 local terms energy: -103.137781 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -291.027007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027007 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.170 local terms energy: -97.582933 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -4.983 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -155.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.361528 (E_RNA) where: Base-Base interactions energy: -78.191 where: short stacking energy: -46.968 Base-Backbone interact. energy: -0.586 local terms energy: -76.584337 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -9.775 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -142.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.048916 (E_RNA) where: Base-Base interactions energy: -58.009 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.282 local terms energy: -83.757868 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.147 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -110.272857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.272857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.272857 (E_RNA) where: Base-Base interactions energy: -52.821 where: short stacking energy: -35.208 Base-Backbone interact. energy: 1.010 local terms energy: -58.461916 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -361.618026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618026 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.017 local terms energy: -118.046336 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -19.402 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -351.403498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.403498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.403498 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -110.226 Base-Backbone interact. energy: 1.163 local terms energy: -109.882249 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.823 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -351.466295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.466295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466295 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.040 local terms energy: -111.556091 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -320.219983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.219983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.219983 (E_RNA) where: Base-Base interactions energy: -212.138 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.307 local terms energy: -107.774110 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -325.624015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.624015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.624015 (E_RNA) where: Base-Base interactions energy: -217.914 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.586 local terms energy: -107.123570 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -298.092800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092800 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.188 local terms energy: -98.266665 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -275.856282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856282 (E_RNA) where: Base-Base interactions energy: -178.116 where: short stacking energy: -83.023 Base-Backbone interact. energy: -0.195 local terms energy: -97.545563 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -166.771583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.771583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.771583 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.040 local terms energy: -83.659255 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -17.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -110.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.460911 (E_RNA) where: Base-Base interactions energy: -55.980 where: short stacking energy: -32.019 Base-Backbone interact. energy: 5.248 local terms energy: -59.728538 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -135.548903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.548903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.548903 (E_RNA) where: Base-Base interactions energy: -53.474 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.100 local terms energy: -81.974858 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -356.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.092521 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -107.760 Base-Backbone interact. energy: -0.077 local terms energy: -122.821070 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.790 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -337.863533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.863533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.863533 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.020 local terms energy: -105.543480 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.949 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: 54 Temperature: 1.000000 Total energy: -353.438715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438715 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.376 local terms energy: -122.796524 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.837 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -318.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.548076 (E_RNA) where: Base-Base interactions energy: -225.365 where: short stacking energy: -103.496 Base-Backbone interact. energy: -0.354 local terms energy: -92.829175 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -331.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.682576 (E_RNA) where: Base-Base interactions energy: -215.785 where: short stacking energy: -102.399 Base-Backbone interact. energy: -1.049 local terms energy: -114.849298 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -305.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.133157 (E_RNA) where: Base-Base interactions energy: -199.501 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.066 local terms energy: -105.566822 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.858 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -251.380934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.380934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.380934 (E_RNA) where: Base-Base interactions energy: -161.839 where: short stacking energy: -70.946 Base-Backbone interact. energy: 0.085 local terms energy: -89.626920 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -16.591 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -181.164843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.164843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.164843 (E_RNA) where: Base-Base interactions energy: -101.239 where: short stacking energy: -51.565 Base-Backbone interact. energy: 1.932 local terms energy: -81.857467 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -112.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.042305 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.319 local terms energy: -73.020113 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -4.088 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -102.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.477640 (E_RNA) where: Base-Base interactions energy: -39.505 where: short stacking energy: -23.408 Base-Backbone interact. energy: -0.119 local terms energy: -62.853684 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -361.698683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698683 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.040 local terms energy: -117.747416 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -337.909156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.909156 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -98.246 Base-Backbone interact. energy: -0.142 local terms energy: -116.732776 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -347.100082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.100082 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.226 local terms energy: -115.570275 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -322.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.956686 (E_RNA) where: Base-Base interactions energy: -226.097 where: short stacking energy: -98.182 Base-Backbone interact. energy: -0.255 local terms energy: -96.604520 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -334.493414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.493414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.493414 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.070 local terms energy: -114.220852 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -278.908357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.908357 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.942 local terms energy: -93.008103 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.388 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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -259.657162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.657162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.657162 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -78.856 Base-Backbone interact. energy: -1.261 local terms energy: -86.349485 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -132.102661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.102661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.102661 (E_RNA) where: Base-Base interactions energy: -50.257 where: short stacking energy: -50.010 Base-Backbone interact. energy: 0.675 local terms energy: -82.520797 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -9.272 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -187.299858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.299858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.299858 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.361 local terms energy: -86.641673 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -122.190285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.190285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.190285 (E_RNA) where: Base-Base interactions energy: -46.654 where: short stacking energy: -46.654 Base-Backbone interact. energy: 1.273 local terms energy: -76.809578 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -348.815621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.815621 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -103.885 Base-Backbone interact. energy: 1.365 local terms energy: -115.707473 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -351.299794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.299794 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.084 local terms energy: -114.684685 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.713 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -341.108632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.108632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108632 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.964 local terms energy: -118.495356 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.333 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -332.648554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.648554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.648554 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -105.526 Base-Backbone interact. energy: -1.405 local terms energy: -94.050837 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -340.789105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.789105 (E_RNA) where: Base-Base interactions energy: -228.212 where: short stacking energy: -102.458 Base-Backbone interact. energy: 0.668 local terms energy: -113.244741 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -291.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.749910 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -86.793 Base-Backbone interact. energy: 1.162 local terms energy: -108.641242 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -261.434868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434868 (E_RNA) where: Base-Base interactions energy: -171.281 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.454 local terms energy: -89.700030 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -171.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.097282 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -60.031 Base-Backbone interact. energy: -0.286 local terms energy: -82.254198 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -175.118541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.118541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.118541 (E_RNA) where: Base-Base interactions energy: -107.201 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.177 local terms energy: -67.740337 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -119.967981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.967981 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.048 local terms energy: -79.041386 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -361.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025077 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.997 local terms energy: -125.539771 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -343.578026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.578026 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.399 local terms energy: -115.366557 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -347.730822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.730822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.730822 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -106.789 Base-Backbone interact. energy: -0.003 local terms energy: -116.021153 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -331.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.411032 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -93.844 Base-Backbone interact. energy: -0.837 local terms energy: -113.688840 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -332.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.754157 (E_RNA) where: Base-Base interactions energy: -219.011 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.647 local terms energy: -113.096409 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -277.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.955555 (E_RNA) where: Base-Base interactions energy: -182.039 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.044 local terms energy: -95.872293 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.912 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -276.297228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.297228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.297228 (E_RNA) where: Base-Base interactions energy: -179.321 where: short stacking energy: -78.424 Base-Backbone interact. energy: 0.815 local terms energy: -97.791631 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -20.095 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -213.541197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.541197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.541197 (E_RNA) where: Base-Base interactions energy: -125.000 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.033 local terms energy: -88.508100 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -150.730122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.730122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.730122 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -38.088 Base-Backbone interact. energy: 0.145 local terms energy: -74.489726 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -113.676012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.676012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.676012 (E_RNA) where: Base-Base interactions energy: -42.146 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.200 local terms energy: -71.330004 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -357.031938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.031938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031938 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.580 local terms energy: -112.134305 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.493 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -346.722063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722063 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -106.291 Base-Backbone interact. energy: -1.703 local terms energy: -112.317304 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -18.088 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -352.126732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.126732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.126732 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.218 local terms energy: -116.623641 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -34.283 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -323.089008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.089008 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -88.467 Base-Backbone interact. energy: 1.793 local terms energy: -103.897193 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -340.045221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.045221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.045221 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -101.922 Base-Backbone interact. energy: 0.339 local terms energy: -109.372124 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -30.709 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -276.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089756 (E_RNA) where: Base-Base interactions energy: -178.829 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.919 local terms energy: -96.342249 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -313.652065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.652065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.652065 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.213 local terms energy: -97.526782 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -176.831295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.831295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.831295 (E_RNA) where: Base-Base interactions energy: -90.314 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.667 local terms energy: -85.850548 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -119.341472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.341472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.341472 (E_RNA) where: Base-Base interactions energy: -46.698 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.053 local terms energy: -72.591058 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -5.639 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: 58 Temperature: 1.350000 Total energy: -112.398444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.398444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.398444 (E_RNA) where: Base-Base interactions energy: -36.640 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.335 local terms energy: -75.423095 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -355.111723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111723 (E_RNA) where: Base-Base interactions energy: -236.422 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.433 local terms energy: -118.256851 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -19.786 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -355.899939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.899939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.899939 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.012 local terms energy: -114.349576 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -338.558191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.558191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.558191 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -107.890 Base-Backbone interact. energy: 0.676 local terms energy: -108.511446 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -335.633674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633674 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.105 local terms energy: -106.894664 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -333.748776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.748776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748776 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.175 local terms energy: -109.389944 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.106 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: 59 Temperature: 1.150000 Total energy: -317.454109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.454109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.454109 (E_RNA) where: Base-Base interactions energy: -217.321 where: short stacking energy: -96.521 Base-Backbone interact. energy: 6.332 local terms energy: -106.464888 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -277.061047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.061047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.061047 (E_RNA) where: Base-Base interactions energy: -169.269 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.452 local terms energy: -107.339511 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -145.335831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.335831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.335831 (E_RNA) where: Base-Base interactions energy: -65.203 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.114 local terms energy: -80.019130 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -182.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.260923 (E_RNA) where: Base-Base interactions energy: -93.597 where: short stacking energy: -51.488 Base-Backbone interact. energy: 0.286 local terms energy: -88.950379 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -115.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.431178 (E_RNA) where: Base-Base interactions energy: -45.539 where: short stacking energy: -42.050 Base-Backbone interact. energy: 0.368 local terms energy: -70.259794 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -368.547871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.547871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547871 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.225 local terms energy: -117.865526 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -341.727671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.727671 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.116 local terms energy: -114.522611 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -343.380870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.380870 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.835 local terms energy: -116.873751 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.815 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -353.578278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.578278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578278 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.243 local terms energy: -111.130677 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -16.863 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -326.780036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.780036 (E_RNA) where: Base-Base interactions energy: -221.958 where: short stacking energy: -106.965 Base-Backbone interact. energy: -1.043 local terms energy: -103.779273 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -308.503539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.503539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.503539 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.847 local terms energy: -103.633025 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -257.944102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.944102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.944102 (E_RNA) where: Base-Base interactions energy: -162.162 where: short stacking energy: -85.935 Base-Backbone interact. energy: 0.096 local terms energy: -95.878262 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -15.968 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -137.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.323736 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.246 local terms energy: -80.080797 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -15.137 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -180.466232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.466232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.466232 (E_RNA) where: Base-Base interactions energy: -91.688 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.358 local terms energy: -88.420181 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -15.902 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -132.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.978972 (E_RNA) where: Base-Base interactions energy: -55.261 where: short stacking energy: -52.108 Base-Backbone interact. energy: 0.015 local terms energy: -77.732989 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -376.212000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212000 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.649 local terms energy: -122.214344 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -361.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331785 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.597 local terms energy: -120.442252 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -349.943718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943718 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.783 local terms energy: -115.943381 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -343.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.748835 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -104.746 Base-Backbone interact. energy: -1.281 local terms energy: -104.595507 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -32.355 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -326.616869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616869 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.555 local terms energy: -107.916876 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -299.789960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.789960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.789960 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.681 local terms energy: -102.461346 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -17.483 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -264.226507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.226507 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -75.779 Base-Backbone interact. energy: -0.755 local terms energy: -97.634881 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -187.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.647018 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -44.004 Base-Backbone interact. energy: -1.622 local terms energy: -88.979855 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -129.631582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.631582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.631582 (E_RNA) where: Base-Base interactions energy: -71.899 where: short stacking energy: -41.476 Base-Backbone interact. energy: 1.002 local terms energy: -58.733972 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -168.089586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.089586 (E_RNA) where: Base-Base interactions energy: -107.688 where: short stacking energy: -54.519 Base-Backbone interact. energy: 0.310 local terms energy: -60.711729 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -376.210185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.210185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.210185 (E_RNA) where: Base-Base interactions energy: -250.757 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.006 local terms energy: -125.447668 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -356.082262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.082262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.082262 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.230 local terms energy: -121.304148 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.177 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -368.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.015967 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.118 local terms energy: -121.968097 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.045 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -339.070949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.070949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.070949 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -103.939 Base-Backbone interact. energy: -0.511 local terms energy: -114.674151 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.561 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -305.623832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.623832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.623832 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.225 local terms energy: -98.690455 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -299.769598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.769598 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -87.725 Base-Backbone interact. energy: 0.923 local terms energy: -91.018431 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -286.594183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.594183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594183 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.993 local terms energy: -94.241101 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -23.912 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -172.623502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.623502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.623502 (E_RNA) where: Base-Base interactions energy: -99.577 where: short stacking energy: -62.300 Base-Backbone interact. energy: -1.341 local terms energy: -71.705745 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -197.579317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.579317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.579317 (E_RNA) where: Base-Base interactions energy: -132.278 where: short stacking energy: -60.266 Base-Backbone interact. energy: 1.949 local terms energy: -67.249821 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -143.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.572545 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -45.216 Base-Backbone interact. energy: -1.097 local terms energy: -79.546571 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -4.518 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -375.681683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.681683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.681683 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.307 local terms energy: -124.289416 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -366.889242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.889242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.889242 (E_RNA) where: Base-Base interactions energy: -244.787 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.857 local terms energy: -121.245747 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -355.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.719393 (E_RNA) where: Base-Base interactions energy: -241.782 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.649 local terms energy: -113.288089 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -309.493083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.493083 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -96.876 Base-Backbone interact. energy: 5.863 local terms energy: -100.621358 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -328.877639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.877639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877639 (E_RNA) where: Base-Base interactions energy: -218.590 where: short stacking energy: -99.092 Base-Backbone interact. energy: -1.981 local terms energy: -108.307304 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -322.908712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.908712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.908712 (E_RNA) where: Base-Base interactions energy: -211.122 where: short stacking energy: -93.430 Base-Backbone interact. energy: -0.370 local terms energy: -111.416450 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -280.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194323 (E_RNA) where: Base-Base interactions energy: -179.321 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.199 local terms energy: -100.674489 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.707 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -219.332844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.332844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.332844 (E_RNA) where: Base-Base interactions energy: -137.256 where: short stacking energy: -68.106 Base-Backbone interact. energy: 0.900 local terms energy: -82.976826 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -181.027792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.027792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.027792 (E_RNA) where: Base-Base interactions energy: -93.654 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.321 local terms energy: -87.053337 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -9.602 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -112.108581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.108581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.108581 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -40.742 Base-Backbone interact. energy: 0.405 local terms energy: -65.517632 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -367.047804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.047804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.047804 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.148 local terms energy: -122.201731 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -373.120814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.120814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.120814 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.051 local terms energy: -120.413884 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -347.500914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.500914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.500914 (E_RNA) where: Base-Base interactions energy: -233.584 where: short stacking energy: -107.198 Base-Backbone interact. energy: -4.313 local terms energy: -109.604060 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -30.126 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -322.056269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.056269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.056269 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -100.945 Base-Backbone interact. energy: -1.706 local terms energy: -97.386331 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -323.625555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625555 (E_RNA) where: Base-Base interactions energy: -222.883 where: short stacking energy: -95.406 Base-Backbone interact. energy: -1.062 local terms energy: -99.680062 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -10.171 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -316.280684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.280684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.280684 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -98.864 Base-Backbone interact. energy: -0.030 local terms energy: -95.012712 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -276.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.354910 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.756 local terms energy: -89.365209 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -190.468751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.468751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.468751 (E_RNA) where: Base-Base interactions energy: -102.252 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.518 local terms energy: -87.698553 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -13.231 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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -126.280352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.280352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.280352 (E_RNA) where: Base-Base interactions energy: -48.628 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.334 local terms energy: -77.317788 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -164.662013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.662013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.662013 (E_RNA) where: Base-Base interactions energy: -88.327 where: short stacking energy: -43.476 Base-Backbone interact. energy: -0.464 local terms energy: -75.870807 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -4.581 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: 65 Temperature: 0.900000 Total energy: -359.984239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.984239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.984239 (E_RNA) where: Base-Base interactions energy: -244.519 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.105 local terms energy: -115.360401 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -31.790 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -380.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764574 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.004 local terms energy: -121.911083 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -344.214842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214842 (E_RNA) where: Base-Base interactions energy: -228.688 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.008 local terms energy: -115.518325 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -25.532 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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -324.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.131292 (E_RNA) where: Base-Base interactions energy: -217.296 where: short stacking energy: -86.547 Base-Backbone interact. energy: 0.211 local terms energy: -107.046343 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -307.962896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.962896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.962896 (E_RNA) where: Base-Base interactions energy: -200.623 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.380 local terms energy: -106.960211 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -316.887036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.887036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.887036 (E_RNA) where: Base-Base interactions energy: -217.463 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.176 local terms energy: -99.247644 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -250.149598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.149598 (E_RNA) where: Base-Base interactions energy: -152.988 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.026 local terms energy: -97.135955 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -17.561 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -221.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.037261 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.318 local terms energy: -88.939052 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -120.762024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.762024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.762024 (E_RNA) where: Base-Base interactions energy: -46.343 where: short stacking energy: -39.963 Base-Backbone interact. energy: 1.688 local terms energy: -76.106362 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -114.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.516817 (E_RNA) where: Base-Base interactions energy: -53.812 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.438 local terms energy: -60.266363 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: 8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -377.496885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496885 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -113.669 Base-Backbone interact. energy: 1.265 local terms energy: -124.383083 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -31.219 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -362.964040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.964040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.964040 (E_RNA) where: Base-Base interactions energy: -243.863 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.042 local terms energy: -119.058160 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -36.101 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -338.693616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.693616 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.098 local terms energy: -103.296311 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -333.517882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.517882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.517882 (E_RNA) where: Base-Base interactions energy: -228.258 where: short stacking energy: -106.163 Base-Backbone interact. energy: 0.902 local terms energy: -106.161379 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.698 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -326.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828249 (E_RNA) where: Base-Base interactions energy: -213.173 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.130 local terms energy: -113.524444 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -327.792453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.792453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.792453 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.538 local terms energy: -96.734782 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -220.803082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.803082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.803082 (E_RNA) where: Base-Base interactions energy: -136.027 where: short stacking energy: -69.912 Base-Backbone interact. energy: -0.087 local terms energy: -84.688755 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -11.508 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -191.454245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.454245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.454245 (E_RNA) where: Base-Base interactions energy: -111.429 where: short stacking energy: -50.910 Base-Backbone interact. energy: -0.134 local terms energy: -79.892108 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -209.893343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.893343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.893343 (E_RNA) where: Base-Base interactions energy: -131.446 where: short stacking energy: -59.038 Base-Backbone interact. energy: 0.370 local terms energy: -78.817105 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -112.422612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.422612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.422612 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -38.952 Base-Backbone interact. energy: 0.371 local terms energy: -68.797705 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -2.627 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -377.287596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.287596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287596 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -118.439 Base-Backbone interact. energy: -2.415 local terms energy: -120.781726 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.977 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -353.680409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.680409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.680409 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.009 local terms energy: -122.106228 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -353.909745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909745 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.035 local terms energy: -114.396798 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -335.571274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.571274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571274 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.007 local terms energy: -113.484561 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.518 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -310.142939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.142939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.142939 (E_RNA) where: Base-Base interactions energy: -213.319 where: short stacking energy: -82.415 Base-Backbone interact. energy: 0.064 local terms energy: -96.887877 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -310.139650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.139650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.139650 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -87.693 Base-Backbone interact. energy: -1.121 local terms energy: -97.841547 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -273.393107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.393107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393107 (E_RNA) where: Base-Base interactions energy: -182.425 where: short stacking energy: -85.849 Base-Backbone interact. energy: 0.223 local terms energy: -91.191290 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -216.680390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.680390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.680390 (E_RNA) where: Base-Base interactions energy: -140.441 where: short stacking energy: -57.945 Base-Backbone interact. energy: 0.314 local terms energy: -76.554263 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -199.386227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.386227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.386227 (E_RNA) where: Base-Base interactions energy: -112.188 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.259 local terms energy: -86.940016 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -13.144 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -121.114063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.114063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.114063 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -45.367 Base-Backbone interact. energy: -1.219 local terms energy: -74.181660 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -381.483814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.483814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.483814 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -118.588 Base-Backbone interact. energy: -0.118 local terms energy: -119.989220 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -358.682688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.682688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.682688 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.054 local terms energy: -101.962515 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -340.489736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.489736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.489736 (E_RNA) where: Base-Base interactions energy: -233.826 where: short stacking energy: -102.208 Base-Backbone interact. energy: -1.653 local terms energy: -105.011130 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.746 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -344.444943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.444943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.444943 (E_RNA) where: Base-Base interactions energy: -234.680 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.024 local terms energy: -109.740340 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -33.962 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -312.037942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.037942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.037942 (E_RNA) where: Base-Base interactions energy: -219.336 where: short stacking energy: -89.476 Base-Backbone interact. energy: 5.041 local terms energy: -97.742823 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -319.799408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.799408 (E_RNA) where: Base-Base interactions energy: -201.911 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.394 local terms energy: -117.494042 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -275.260443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.260443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.260443 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -91.632 Base-Backbone interact. energy: 0.005 local terms energy: -93.559006 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -11.632 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.970 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -303.339157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.339157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.339157 (E_RNA) where: Base-Base interactions energy: -208.804 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.164 local terms energy: -94.370629 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -15.456 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -198.235362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.235362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.235362 (E_RNA) where: Base-Base interactions energy: -118.810 where: short stacking energy: -58.364 Base-Backbone interact. energy: -0.069 local terms energy: -79.356275 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -111.028911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.028911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.028911 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -41.109 Base-Backbone interact. energy: -0.244 local terms energy: -63.612990 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 0.110 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -373.806145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.806145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.806145 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -116.579 Base-Backbone interact. energy: -2.503 local terms energy: -117.764473 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -358.376798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.376798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.376798 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -116.957 Base-Backbone interact. energy: -2.201 local terms energy: -115.012673 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -339.159372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.159372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.159372 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.439 local terms energy: -97.349649 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -337.530486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.530486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.530486 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -113.886 Base-Backbone interact. energy: 0.217 local terms energy: -110.780319 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -301.769136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.769136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.769136 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -80.325 Base-Backbone interact. energy: -1.224 local terms energy: -100.945648 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -278.968547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.968547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968547 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.218 local terms energy: -107.300542 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -306.107106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.107106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.107106 (E_RNA) where: Base-Base interactions energy: -206.880 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.021 local terms energy: -99.205347 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -281.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.937769 (E_RNA) where: Base-Base interactions energy: -179.101 where: short stacking energy: -68.395 Base-Backbone interact. energy: 0.023 local terms energy: -102.859215 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -200.356690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.356690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.356690 (E_RNA) where: Base-Base interactions energy: -115.367 where: short stacking energy: -60.970 Base-Backbone interact. energy: 1.075 local terms energy: -86.064617 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -111.628741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.628741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.628741 (E_RNA) where: Base-Base interactions energy: -50.011 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.533 local terms energy: -61.084887 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -9.520 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -370.510856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.510856 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.247 local terms energy: -116.456220 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -353.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.322605 (E_RNA) where: Base-Base interactions energy: -238.915 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.097 local terms energy: -114.310417 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -356.041189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.041189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.041189 (E_RNA) where: Base-Base interactions energy: -240.425 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.629 local terms energy: -114.987059 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -34.132 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -331.260029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.260029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.260029 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.523 local terms energy: -104.268893 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -22.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -322.480263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.480263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.480263 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.214 local terms energy: -102.104331 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -285.528179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.528179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.528179 (E_RNA) where: Base-Base interactions energy: -181.573 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.600 local terms energy: -103.354975 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -19.071 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -308.287617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.287617 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.645 local terms energy: -91.039702 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -299.423746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.423746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.423746 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.126 local terms energy: -91.270828 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -13.677 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -118.072326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.072326 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -39.842 Base-Backbone interact. energy: -0.553 local terms energy: -73.695442 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -189.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.766256 (E_RNA) where: Base-Base interactions energy: -102.528 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.522 local terms energy: -86.716112 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -378.400210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.400210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.400210 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.371 local terms energy: -120.678057 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -356.984964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984964 (E_RNA) where: Base-Base interactions energy: -234.034 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.853 local terms energy: -122.098147 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.520 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -350.285733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.285733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.285733 (E_RNA) where: Base-Base interactions energy: -236.661 where: short stacking energy: -103.452 Base-Backbone interact. energy: 0.682 local terms energy: -114.306609 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -335.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.370702 (E_RNA) where: Base-Base interactions energy: -221.042 where: short stacking energy: -100.744 Base-Backbone interact. energy: 0.311 local terms energy: -114.639102 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -313.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.944730 (E_RNA) where: Base-Base interactions energy: -212.492 where: short stacking energy: -84.284 Base-Backbone interact. energy: 0.099 local terms energy: -101.551916 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -18.530 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -316.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.920246 (E_RNA) where: Base-Base interactions energy: -218.341 where: short stacking energy: -88.073 Base-Backbone interact. energy: -1.004 local terms energy: -97.575055 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -261.144398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.144398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.144398 (E_RNA) where: Base-Base interactions energy: -164.648 where: short stacking energy: -79.619 Base-Backbone interact. energy: -1.338 local terms energy: -95.159051 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -296.649706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649706 (E_RNA) where: Base-Base interactions energy: -208.074 where: short stacking energy: -81.928 Base-Backbone interact. energy: -0.242 local terms energy: -88.333736 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -115.019710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.019710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.019710 (E_RNA) where: Base-Base interactions energy: -40.835 where: short stacking energy: -40.835 Base-Backbone interact. energy: 1.521 local terms energy: -75.705787 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -215.698065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.698065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.698065 (E_RNA) where: Base-Base interactions energy: -127.517 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.073 local terms energy: -88.107819 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -383.079728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.079728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079728 (E_RNA) where: Base-Base interactions energy: -254.722 where: short stacking energy: -114.643 Base-Backbone interact. energy: 0.160 local terms energy: -128.517356 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -34.056 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -355.535188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.535188 (E_RNA) where: Base-Base interactions energy: -232.367 where: short stacking energy: -108.166 Base-Backbone interact. energy: -0.177 local terms energy: -122.991128 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -357.886476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.886476 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.868 local terms energy: -114.502712 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -34.739 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -342.330514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.330514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.330514 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.039 local terms energy: -108.784801 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -321.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.377145 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -98.735 Base-Backbone interact. energy: 1.592 local terms energy: -104.438236 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -304.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774146 (E_RNA) where: Base-Base interactions energy: -208.333 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.256 local terms energy: -96.184994 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -272.076094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.076094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.076094 (E_RNA) where: Base-Base interactions energy: -189.845 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.006 local terms energy: -82.225284 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -280.650387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.650387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.650387 (E_RNA) where: Base-Base interactions energy: -172.315 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.006 local terms energy: -108.330070 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -11.912 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -203.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726755 (E_RNA) where: Base-Base interactions energy: -117.828 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.493 local terms energy: -85.405813 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -119.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.301494 (E_RNA) where: Base-Base interactions energy: -45.880 where: short stacking energy: -33.005 Base-Backbone interact. energy: 1.980 local terms energy: -75.400888 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -6.820 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -369.167456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167456 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -113.026 Base-Backbone interact. energy: 0.025 local terms energy: -116.104945 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -363.143188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.143188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143188 (E_RNA) where: Base-Base interactions energy: -244.983 where: short stacking energy: -112.986 Base-Backbone interact. energy: -1.162 local terms energy: -116.998195 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -35.228 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -340.179160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.179160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179160 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.179 local terms energy: -110.190424 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -316.655551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.655551 (E_RNA) where: Base-Base interactions energy: -216.937 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.404 local terms energy: -99.314866 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -332.207715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.207715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.207715 (E_RNA) where: Base-Base interactions energy: -218.326 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.087 local terms energy: -113.794874 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -288.849943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.849943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.849943 (E_RNA) where: Base-Base interactions energy: -197.786 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.356 local terms energy: -90.706955 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -291.742439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.742439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742439 (E_RNA) where: Base-Base interactions energy: -188.183 where: short stacking energy: -86.224 Base-Backbone interact. energy: -1.370 local terms energy: -102.189217 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -263.280145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.280145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.280145 (E_RNA) where: Base-Base interactions energy: -160.819 where: short stacking energy: -86.312 Base-Backbone interact. energy: -0.122 local terms energy: -102.339207 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -195.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.244468 (E_RNA) where: Base-Base interactions energy: -117.261 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.009 local terms energy: -77.974248 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -14.363 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -108.854015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.854015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.854015 (E_RNA) where: Base-Base interactions energy: -31.292 where: short stacking energy: -23.087 Base-Backbone interact. energy: -0.295 local terms energy: -77.267213 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: 1.793 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -362.049253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.049253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049253 (E_RNA) where: Base-Base interactions energy: -235.384 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.002 local terms energy: -126.663514 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -368.926392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.926392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.926392 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.079 local terms energy: -114.224772 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -338.308638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308638 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.231 local terms energy: -110.503548 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -340.669455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669455 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.085 local terms energy: -115.901709 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -313.880177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.880177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.880177 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.029 local terms energy: -112.747163 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -19.368 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -322.094953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.094953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.094953 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.101 local terms energy: -108.070816 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -307.595155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.595155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.595155 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.314 local terms energy: -96.894440 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.142 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -214.157068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.157068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.157068 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.255 local terms energy: -86.886887 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -127.552935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.552935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.552935 (E_RNA) where: Base-Base interactions energy: -59.939 where: short stacking energy: -45.138 Base-Backbone interact. energy: 0.318 local terms energy: -67.932088 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -153.258209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.258209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.258209 (E_RNA) where: Base-Base interactions energy: -81.820 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.214 local terms energy: -71.224294 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -381.896932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.896932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.896932 (E_RNA) where: Base-Base interactions energy: -256.991 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.718 local terms energy: -124.188269 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.566 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -350.909115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.909115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.909115 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.834 local terms energy: -110.739364 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -365.079003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079003 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.038 local terms energy: -112.392274 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -344.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.543967 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.450 local terms energy: -107.286651 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -308.315726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.315726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.315726 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.270 local terms energy: -98.490764 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -319.797101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.797101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.797101 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -94.256 Base-Backbone interact. energy: -0.640 local terms energy: -99.254603 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -271.893222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.893222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.893222 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -82.978 Base-Backbone interact. energy: -1.574 local terms energy: -92.104060 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -247.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.091687 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.228 local terms energy: -86.277627 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -121.575457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575457 (E_RNA) where: Base-Base interactions energy: -67.168 where: short stacking energy: -28.942 Base-Backbone interact. energy: -0.367 local terms energy: -54.040474 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: 5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -160.286915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.286915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.286915 (E_RNA) where: Base-Base interactions energy: -87.786 where: short stacking energy: -48.685 Base-Backbone interact. energy: -2.606 local terms energy: -69.894990 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -370.294616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.294616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.294616 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.064 local terms energy: -125.568029 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.437 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -355.527652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.527652 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -102.700 Base-Backbone interact. energy: -1.928 local terms energy: -120.781807 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -362.526907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.526907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.526907 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.091 local terms energy: -115.964329 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -342.551046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.551046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.551046 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.376 local terms energy: -112.374147 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -331.336443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.336443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.336443 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.026 local terms energy: -99.755822 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.920 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -315.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.991181 (E_RNA) where: Base-Base interactions energy: -202.526 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.099 local terms energy: -113.366460 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -272.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.283272 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.252 local terms energy: -94.827643 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -281.568894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.568894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.568894 (E_RNA) where: Base-Base interactions energy: -197.278 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.016 local terms energy: -84.275469 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -20.358 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: 76 Temperature: 1.300000 Total energy: -216.191555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.191555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.191555 (E_RNA) where: Base-Base interactions energy: -142.994 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.179 local terms energy: -73.018075 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -3.715 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -117.339163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.339163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.339163 (E_RNA) where: Base-Base interactions energy: -53.354 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.644 local terms energy: -63.340813 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -0.488 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: 77 Temperature: 0.900000 Total energy: -369.041944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.041944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041944 (E_RNA) where: Base-Base interactions energy: -247.588 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.126 local terms energy: -121.328274 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -364.491473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491473 (E_RNA) where: Base-Base interactions energy: -243.188 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.174 local terms energy: -121.128848 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -347.672141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.672141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.672141 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.192 local terms energy: -102.323038 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -336.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.659703 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.618 local terms energy: -104.448449 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -337.899552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.899552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.899552 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.449 local terms energy: -105.527011 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -25.584 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -295.259447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.259447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.259447 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.038 local terms energy: -98.259336 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -307.305984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.305984 (E_RNA) where: Base-Base interactions energy: -204.999 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.213 local terms energy: -102.094064 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -277.250708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.250708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.250708 (E_RNA) where: Base-Base interactions energy: -189.521 where: short stacking energy: -82.961 Base-Backbone interact. energy: 0.055 local terms energy: -87.785202 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -206.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.847618 (E_RNA) where: Base-Base interactions energy: -122.779 where: short stacking energy: -51.549 Base-Backbone interact. energy: -0.239 local terms energy: -83.829158 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.785 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -118.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931505 (E_RNA) where: Base-Base interactions energy: -47.930 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.043 local terms energy: -70.958066 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: 1.574 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -365.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.073973 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -118.368 Base-Backbone interact. energy: -2.435 local terms energy: -114.815423 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -367.265204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.265204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.265204 (E_RNA) where: Base-Base interactions energy: -246.786 where: short stacking energy: -118.359 Base-Backbone interact. energy: 0.087 local terms energy: -120.565894 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -36.747 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -350.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.939046 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.955 local terms energy: -109.156067 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -338.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.470917 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.287 local terms energy: -113.180721 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -15.485 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -333.562272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562272 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.256 local terms energy: -107.060381 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -265.763915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.763915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.763915 (E_RNA) where: Base-Base interactions energy: -165.815 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.415 local terms energy: -99.533610 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -290.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.962223 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -79.533 Base-Backbone interact. energy: -0.713 local terms energy: -92.263051 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -251.323076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.323076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323076 (E_RNA) where: Base-Base interactions energy: -178.626 where: short stacking energy: -74.398 Base-Backbone interact. energy: -1.096 local terms energy: -71.601321 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -13.475 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: 78 Temperature: 1.300000 Total energy: -181.725955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.725955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.725955 (E_RNA) where: Base-Base interactions energy: -100.981 where: short stacking energy: -52.184 Base-Backbone interact. energy: -0.448 local terms energy: -80.297283 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -112.688491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.688491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.688491 (E_RNA) where: Base-Base interactions energy: -50.862 where: short stacking energy: -27.623 Base-Backbone interact. energy: 0.548 local terms energy: -62.375349 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: 6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -372.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288435 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.721 local terms energy: -123.747456 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -37.520 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -351.690601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.690601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.690601 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -109.836 Base-Backbone interact. energy: 0.073 local terms energy: -104.876032 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -350.562072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.562072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.562072 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.017 local terms energy: -114.871916 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -35.437 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -341.609725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609725 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.085 local terms energy: -110.194316 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -341.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.282323 (E_RNA) where: Base-Base interactions energy: -223.616 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.683 local terms energy: -116.984104 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -290.758822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.758822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.758822 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -71.796 Base-Backbone interact. energy: -0.719 local terms energy: -93.008550 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -260.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.700281 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -79.643 Base-Backbone interact. energy: -0.115 local terms energy: -97.464138 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -8.935 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -267.157354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.157354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.157354 (E_RNA) where: Base-Base interactions energy: -176.195 where: short stacking energy: -77.596 Base-Backbone interact. energy: 0.014 local terms energy: -90.976356 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -201.553968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.553968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.553968 (E_RNA) where: Base-Base interactions energy: -124.754 where: short stacking energy: -59.597 Base-Backbone interact. energy: 0.172 local terms energy: -76.972667 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -109.319444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.319444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.319444 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -37.515 Base-Backbone interact. energy: -0.110 local terms energy: -68.322495 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -359.994921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994921 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.062 local terms energy: -123.091947 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -347.571921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571921 (E_RNA) where: Base-Base interactions energy: -239.471 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.359 local terms energy: -107.741340 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.374 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -337.221709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221709 (E_RNA) where: Base-Base interactions energy: -231.504 where: short stacking energy: -97.318 Base-Backbone interact. energy: -0.646 local terms energy: -105.072329 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -337.111671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.111671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.111671 (E_RNA) where: Base-Base interactions energy: -224.001 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.236 local terms energy: -112.874399 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.995 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -315.843697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.843697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.843697 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.108 local terms energy: -101.935452 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -319.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.652805 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.363 local terms energy: -101.880766 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -302.677673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.677673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.677673 (E_RNA) where: Base-Base interactions energy: -214.146 where: short stacking energy: -76.459 Base-Backbone interact. energy: -0.193 local terms energy: -88.338349 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -255.010862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.010862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.010862 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -75.120 Base-Backbone interact. energy: 0.178 local terms energy: -94.308855 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -187.140632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.140632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.140632 (E_RNA) where: Base-Base interactions energy: -108.902 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.060 local terms energy: -78.177941 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -114.578973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.578973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.578973 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -37.870 Base-Backbone interact. energy: -0.009 local terms energy: -71.979440 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.502 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -376.912559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912559 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.027 local terms energy: -116.933297 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -345.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.611778 (E_RNA) where: Base-Base interactions energy: -234.910 where: short stacking energy: -98.064 Base-Backbone interact. energy: 1.065 local terms energy: -111.766832 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -336.606512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.606512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.606512 (E_RNA) where: Base-Base interactions energy: -230.316 where: short stacking energy: -96.016 Base-Backbone interact. energy: 1.401 local terms energy: -107.691383 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -12.112 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -325.259995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.259995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.259995 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -101.469 Base-Backbone interact. energy: 2.388 local terms energy: -115.204629 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -315.305391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.305391 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.253 local terms energy: -99.129467 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -20.292 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: 81 Temperature: 1.150000 Total energy: -305.767349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.767349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.767349 (E_RNA) where: Base-Base interactions energy: -204.718 where: short stacking energy: -88.111 Base-Backbone interact. energy: -0.316 local terms energy: -100.732969 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -311.292690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.292690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.292690 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.143 local terms energy: -111.126298 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -10.793 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -260.092651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.092651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.092651 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.405 local terms energy: -84.250582 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -17.835 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -173.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.974384 (E_RNA) where: Base-Base interactions energy: -100.870 where: short stacking energy: -54.722 Base-Backbone interact. energy: 3.124 local terms energy: -76.228140 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -123.175862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.175862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.175862 (E_RNA) where: Base-Base interactions energy: -49.096 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.391 local terms energy: -73.689130 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -361.029233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.029233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029233 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -114.173 Base-Backbone interact. energy: -1.704 local terms energy: -116.984777 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.216 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -345.268216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.268216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.268216 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.019 local terms energy: -116.902923 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.165 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -331.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092888 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -97.108 Base-Backbone interact. energy: 0.751 local terms energy: -102.309150 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -323.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.116015 (E_RNA) where: Base-Base interactions energy: -214.749 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.222 local terms energy: -108.144718 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -344.518044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.518044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.518044 (E_RNA) where: Base-Base interactions energy: -243.857 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.350 local terms energy: -100.311241 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -311.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.237151 (E_RNA) where: Base-Base interactions energy: -207.599 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.883 local terms energy: -102.755127 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -301.293180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.293180 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.440 local terms energy: -93.347339 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.705 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -254.956213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.956213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.956213 (E_RNA) where: Base-Base interactions energy: -173.180 where: short stacking energy: -81.557 Base-Backbone interact. energy: 1.155 local terms energy: -82.931028 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -168.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.088243 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.263 local terms energy: -84.062291 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -7.315 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -154.859853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.859853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.859853 (E_RNA) where: Base-Base interactions energy: -90.949 where: short stacking energy: -41.463 Base-Backbone interact. energy: 2.508 local terms energy: -66.418463 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -6.478 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -358.956122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.956122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.956122 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.016 local terms energy: -111.425804 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -353.226193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.226193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226193 (E_RNA) where: Base-Base interactions energy: -241.055 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.088 local terms energy: -112.083369 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -30.328 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -335.122833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122833 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.374 local terms energy: -108.818704 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -344.956448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.956448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.956448 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.187 local terms energy: -101.488353 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -313.113055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.113055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.113055 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.386 local terms energy: -104.295651 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -318.949167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949167 (E_RNA) where: Base-Base interactions energy: -212.806 where: short stacking energy: -94.559 Base-Backbone interact. energy: 0.609 local terms energy: -106.751412 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -23.532 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -291.303861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.303861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303861 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.235 local terms energy: -97.448641 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -253.945428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.945428 (E_RNA) where: Base-Base interactions energy: -160.233 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.422 local terms energy: -93.290687 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -194.025204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.025204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.025204 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.591 local terms energy: -73.624503 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -167.676200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.676200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.676200 (E_RNA) where: Base-Base interactions energy: -90.930 where: short stacking energy: -50.948 Base-Backbone interact. energy: -0.277 local terms energy: -76.469383 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -370.026064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026064 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.107 local terms energy: -113.420050 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -357.672593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672593 (E_RNA) where: Base-Base interactions energy: -236.363 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.216 local terms energy: -121.092989 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -19.029 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -362.607046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.607046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607046 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.663 local terms energy: -116.250331 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -336.175854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.175854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.175854 (E_RNA) where: Base-Base interactions energy: -232.493 where: short stacking energy: -97.865 Base-Backbone interact. energy: -0.854 local terms energy: -102.828700 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -12.969 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -344.866219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.866219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.866219 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.005 local terms energy: -113.173667 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -311.141726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.141726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.141726 (E_RNA) where: Base-Base interactions energy: -216.115 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.611 local terms energy: -94.415679 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -266.118266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.118266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.118266 (E_RNA) where: Base-Base interactions energy: -167.315 where: short stacking energy: -91.155 Base-Backbone interact. energy: -0.062 local terms energy: -98.741490 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.987 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -259.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.151966 (E_RNA) where: Base-Base interactions energy: -163.217 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.132 local terms energy: -95.802893 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -124.543938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.543938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543938 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.394 local terms energy: -65.818437 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.813010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.813010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.813010 (E_RNA) where: Base-Base interactions energy: -97.775 where: short stacking energy: -52.514 Base-Backbone interact. energy: -0.534 local terms energy: -84.504722 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -374.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.179034 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -105.553 Base-Backbone interact. energy: -0.076 local terms energy: -120.878318 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -359.653022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653022 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.174 local terms energy: -108.111230 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.001 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -350.216293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.216293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.216293 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.491 local terms energy: -113.738356 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -31.241 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: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -342.176608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.176608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.176608 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.343 local terms energy: -103.006718 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -31.933 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -324.991867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.991867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.991867 (E_RNA) where: Base-Base interactions energy: -223.089 where: short stacking energy: -98.840 Base-Backbone interact. energy: -1.174 local terms energy: -100.728032 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -311.665891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.665891 (E_RNA) where: Base-Base interactions energy: -216.058 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.348 local terms energy: -95.260084 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.808 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: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -263.041718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.041718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.041718 (E_RNA) where: Base-Base interactions energy: -161.820 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.317 local terms energy: -100.904715 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -27.021 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: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -248.594327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.594327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.594327 (E_RNA) where: Base-Base interactions energy: -152.458 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.168 local terms energy: -95.969057 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -130.615402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.615402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.615402 (E_RNA) where: Base-Base interactions energy: -56.081 where: short stacking energy: -43.100 Base-Backbone interact. energy: -0.693 local terms energy: -73.841511 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -173.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.983800 (E_RNA) where: Base-Base interactions energy: -102.038 where: short stacking energy: -36.076 Base-Backbone interact. energy: -0.286 local terms energy: -71.660287 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -369.234431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.234431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234431 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.738 local terms energy: -117.053046 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -14.611 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -368.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.790652 (E_RNA) where: Base-Base interactions energy: -257.623 where: short stacking energy: -110.217 Base-Backbone interact. energy: 0.016 local terms energy: -111.184437 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -350.245683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.245683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.245683 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -110.024 Base-Backbone interact. energy: 0.773 local terms energy: -111.315196 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -343.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.023236 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.006 local terms energy: -114.253872 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -325.902001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.902001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902001 (E_RNA) where: Base-Base interactions energy: -229.171 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.280 local terms energy: -96.451909 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -17.445 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -314.199795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.199795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.199795 (E_RNA) where: Base-Base interactions energy: -212.558 where: short stacking energy: -93.520 Base-Backbone interact. energy: 1.851 local terms energy: -103.493038 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -267.713219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.713219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.713219 (E_RNA) where: Base-Base interactions energy: -164.433 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.182 local terms energy: -103.099108 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -255.482092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.482092 (E_RNA) where: Base-Base interactions energy: -164.960 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.170 local terms energy: -90.352209 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -180.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.434812 (E_RNA) where: Base-Base interactions energy: -104.640 where: short stacking energy: -56.304 Base-Backbone interact. energy: 0.390 local terms energy: -76.184522 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -112.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.355594 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -30.748 Base-Backbone interact. energy: 0.549 local terms energy: -65.450755 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: 1.019 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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -368.315433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315433 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -94.385 Base-Backbone interact. energy: -0.523 local terms energy: -114.471704 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -13.173 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -356.867394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.867394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.867394 (E_RNA) where: Base-Base interactions energy: -241.232 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.245 local terms energy: -115.390468 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -365.220949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.220949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.220949 (E_RNA) where: Base-Base interactions energy: -254.596 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.219 local terms energy: -110.405536 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.050 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -336.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.427774 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.168 local terms energy: -112.733187 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.138 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -326.259773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.259773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.259773 (E_RNA) where: Base-Base interactions energy: -216.043 where: short stacking energy: -107.705 Base-Backbone interact. energy: -0.180 local terms energy: -110.036667 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -320.489679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.489679 (E_RNA) where: Base-Base interactions energy: -221.241 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.187 local terms energy: -99.060907 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -252.807031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.807031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.807031 (E_RNA) where: Base-Base interactions energy: -161.944 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.282 local terms energy: -90.581068 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -243.920520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.920520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.920520 (E_RNA) where: Base-Base interactions energy: -157.768 where: short stacking energy: -73.471 Base-Backbone interact. energy: -0.276 local terms energy: -85.875750 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -156.581087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.581087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.581087 (E_RNA) where: Base-Base interactions energy: -86.993 where: short stacking energy: -45.216 Base-Backbone interact. energy: 0.543 local terms energy: -70.131255 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.061 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -127.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.661512 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -41.648 Base-Backbone interact. energy: -1.008 local terms energy: -61.280432 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -353.769450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769450 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -107.625 Base-Backbone interact. energy: -1.132 local terms energy: -119.488035 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -357.127572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.127572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.127572 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.130 local terms energy: -112.816667 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.138 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -341.796300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.796300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.796300 (E_RNA) where: Base-Base interactions energy: -238.331 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.143 local terms energy: -103.321665 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -360.536233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.536233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.536233 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -99.218 Base-Backbone interact. energy: 0.339 local terms energy: -106.362370 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -342.273310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.273310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.273310 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -100.949 Base-Backbone interact. energy: -0.229 local terms energy: -114.915523 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -36.124 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -332.513064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513064 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.088 local terms energy: -110.619471 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -10.904 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -245.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.315597 (E_RNA) where: Base-Base interactions energy: -155.197 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.973 local terms energy: -89.145336 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -257.543476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.543476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.543476 (E_RNA) where: Base-Base interactions energy: -161.896 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.300 local terms energy: -95.347975 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -168.441921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.441921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.441921 (E_RNA) where: Base-Base interactions energy: -88.590 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.115 local terms energy: -79.736652 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -118.211572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.211572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.211572 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -28.525 Base-Backbone interact. energy: 5.843 local terms energy: -76.780585 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -375.133221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133221 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -121.471 Base-Backbone interact. energy: -0.269 local terms energy: -121.138881 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -360.066280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.066280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.066280 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.827 local terms energy: -110.639277 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -342.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.081303 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -103.572 Base-Backbone interact. energy: -1.319 local terms energy: -111.988797 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.022 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -342.254932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.254932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254932 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.586 local terms energy: -104.012273 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -343.421460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.421460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.421460 (E_RNA) where: Base-Base interactions energy: -235.544 where: short stacking energy: -98.399 Base-Backbone interact. energy: -0.279 local terms energy: -107.598408 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -290.774916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.774916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774916 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -103.813 Base-Backbone interact. energy: -0.016 local terms energy: -102.622828 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.503 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -316.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.298223 (E_RNA) where: Base-Base interactions energy: -213.941 where: short stacking energy: -92.169 Base-Backbone interact. energy: -0.149 local terms energy: -102.208570 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -257.925873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.925873 (E_RNA) where: Base-Base interactions energy: -166.486 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.952 local terms energy: -90.488205 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -153.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.982750 (E_RNA) where: Base-Base interactions energy: -68.351 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.349 local terms energy: -85.282890 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -5.515 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: 89 Temperature: 1.350000 Total energy: -130.080535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.080535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.080535 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -41.736 Base-Backbone interact. energy: -0.157 local terms energy: -78.676189 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -366.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.359958 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.676 local terms energy: -111.617035 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -357.968987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.968987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.968987 (E_RNA) where: Base-Base interactions energy: -240.702 where: short stacking energy: -111.507 Base-Backbone interact. energy: 0.435 local terms energy: -117.702405 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -347.203461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.203461 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -108.545 Base-Backbone interact. energy: -0.745 local terms energy: -113.236946 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -332.143799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143799 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -97.044 Base-Backbone interact. energy: 0.373 local terms energy: -103.554939 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -323.304862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.304862 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -100.423 Base-Backbone interact. energy: 0.413 local terms energy: -104.637209 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.303 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -274.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.063754 (E_RNA) where: Base-Base interactions energy: -171.495 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.046 local terms energy: -102.522255 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.189 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -298.501998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.501998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.501998 (E_RNA) where: Base-Base interactions energy: -194.662 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.280 local terms energy: -103.559508 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -248.518825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.518825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.518825 (E_RNA) where: Base-Base interactions energy: -156.698 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.627 local terms energy: -91.194083 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -117.915010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.915010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.915010 (E_RNA) where: Base-Base interactions energy: -36.001 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.178 local terms energy: -81.735506 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -0.865 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -130.261235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.261235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.261235 (E_RNA) where: Base-Base interactions energy: -64.159 where: short stacking energy: -38.274 Base-Backbone interact. energy: 0.803 local terms energy: -66.904508 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: 0.949 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -359.418361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.418361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.418361 (E_RNA) where: Base-Base interactions energy: -247.489 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.178 local terms energy: -111.751205 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -352.438651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.438651 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.402 local terms energy: -117.387004 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -340.249011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.249011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.249011 (E_RNA) where: Base-Base interactions energy: -223.626 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.570 local terms energy: -116.053668 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -333.449300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.449300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449300 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.245 local terms energy: -101.969003 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -319.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.502860 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.714 local terms energy: -99.621877 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -317.988329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.988329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.988329 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.050 local terms energy: -102.428611 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -267.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.069286 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.505 local terms energy: -102.355181 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -256.294829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.294829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.294829 (E_RNA) where: Base-Base interactions energy: -162.051 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.116 local terms energy: -94.127220 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -118.460482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460482 (E_RNA) where: Base-Base interactions energy: -58.452 where: short stacking energy: -38.500 Base-Backbone interact. energy: -0.379 local terms energy: -59.629416 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -117.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049629 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -43.735 Base-Backbone interact. energy: -1.128 local terms energy: -66.384632 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -4.119 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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -371.409607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.409607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.409607 (E_RNA) where: Base-Base interactions energy: -254.171 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.277 local terms energy: -116.961702 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.329 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -363.115109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.115109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.115109 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.101 local terms energy: -117.004227 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -351.335895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.335895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335895 (E_RNA) where: Base-Base interactions energy: -233.953 where: short stacking energy: -109.435 Base-Backbone interact. energy: 0.143 local terms energy: -117.526573 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -342.931610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931610 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -105.645 Base-Backbone interact. energy: -1.283 local terms energy: -118.980879 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -31.017 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -323.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880243 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.257 local terms energy: -104.221490 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -14.332 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -321.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.094594 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -97.247 Base-Backbone interact. energy: -0.292 local terms energy: -98.686023 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -267.358018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.358018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.358018 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.050 local terms energy: -92.102205 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -237.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.300184 (E_RNA) where: Base-Base interactions energy: -147.877 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.075 local terms energy: -89.348117 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -110.013016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013016 (E_RNA) where: Base-Base interactions energy: -43.620 where: short stacking energy: -36.646 Base-Backbone interact. energy: -0.838 local terms energy: -65.555310 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -0.527 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -109.378420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.378420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.378420 (E_RNA) where: Base-Base interactions energy: -48.380 where: short stacking energy: -43.660 Base-Backbone interact. energy: -0.262 local terms energy: -60.736801 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -358.587720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.587720 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.100 local terms energy: -111.461848 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.524 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -357.605469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.605469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605469 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -111.924 Base-Backbone interact. energy: 0.563 local terms energy: -115.545089 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -360.871926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.871926 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.147 local terms energy: -118.471875 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.322 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -334.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.038149 (E_RNA) where: Base-Base interactions energy: -230.408 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.053 local terms energy: -103.576499 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -326.580663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.580663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.580663 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -99.917 Base-Backbone interact. energy: 0.026 local terms energy: -104.297385 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.329 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -259.311704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311704 (E_RNA) where: Base-Base interactions energy: -164.944 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.697 local terms energy: -93.670319 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -22.715 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -315.057369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.057369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.057369 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.119 local terms energy: -93.286915 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -256.042803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.042803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.042803 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.472 local terms energy: -77.736170 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -119.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.228636 (E_RNA) where: Base-Base interactions energy: -42.086 where: short stacking energy: -35.283 Base-Backbone interact. energy: -0.440 local terms energy: -76.702670 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.864 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: 93 Temperature: 1.350000 Total energy: -121.195854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.195854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.195854 (E_RNA) where: Base-Base interactions energy: -52.697 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.145 local terms energy: -68.354303 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -365.251335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.251335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.251335 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.087 local terms energy: -124.494054 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.522 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: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -361.686512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.686512 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.070 local terms energy: -109.306529 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -351.834031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.834031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.834031 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -105.588 Base-Backbone interact. energy: 0.043 local terms energy: -112.985042 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -354.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.788319 (E_RNA) where: Base-Base interactions energy: -242.819 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.192 local terms energy: -111.777846 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -330.686794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.686794 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -100.681 Base-Backbone interact. energy: -0.019 local terms energy: -110.564093 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -288.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.223608 (E_RNA) where: Base-Base interactions energy: -173.598 where: short stacking energy: -88.677 Base-Backbone interact. energy: 0.051 local terms energy: -114.676714 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -312.364096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.364096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364096 (E_RNA) where: Base-Base interactions energy: -213.968 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.563 local terms energy: -97.832960 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -249.054242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.054242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.054242 (E_RNA) where: Base-Base interactions energy: -161.824 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.470 local terms energy: -86.759620 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -130.245180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245180 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -61.385 Base-Backbone interact. energy: -0.060 local terms energy: -68.800216 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -113.709159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.709159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.709159 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.219 local terms energy: -71.959030 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -14.379 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -375.639052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.639052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639052 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.117 local terms energy: -118.986698 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -362.900867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.900867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.900867 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.279 local terms energy: -117.218721 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.647 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -351.878689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878689 (E_RNA) where: Base-Base interactions energy: -236.445 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.095 local terms energy: -115.338733 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.466 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -327.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.649086 (E_RNA) where: Base-Base interactions energy: -216.769 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.456 local terms energy: -110.424063 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -339.216164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.216164 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -98.996 Base-Backbone interact. energy: 0.391 local terms energy: -107.772897 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -326.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.209224 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.220 local terms energy: -107.426239 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -19.195 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -267.823951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.823951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.823951 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.112 local terms energy: -101.664014 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.632 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -268.622250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.622250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.622250 (E_RNA) where: Base-Base interactions energy: -173.803 where: short stacking energy: -83.257 Base-Backbone interact. energy: -1.001 local terms energy: -93.818221 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -23.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -125.224877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224877 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -54.383 Base-Backbone interact. energy: 0.013 local terms energy: -70.954199 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -134.541207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.541207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.541207 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -34.139 Base-Backbone interact. energy: -0.144 local terms energy: -71.154240 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -372.714644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714644 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.515 local terms energy: -115.962196 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -370.640710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.640710 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.677 local terms energy: -112.293003 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -332.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.168829 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -99.265 Base-Backbone interact. energy: -0.036 local terms energy: -105.229867 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -331.034065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.034065 (E_RNA) where: Base-Base interactions energy: -233.221 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.338 local terms energy: -97.475174 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -318.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.843605 (E_RNA) where: Base-Base interactions energy: -218.640 where: short stacking energy: -87.009 Base-Backbone interact. energy: 0.227 local terms energy: -100.430574 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -343.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.928525 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.093 local terms energy: -103.296804 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -32.310 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -253.244420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.244420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.244420 (E_RNA) where: Base-Base interactions energy: -165.192 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.265 local terms energy: -87.787630 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -16.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -239.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879506 (E_RNA) where: Base-Base interactions energy: -158.347 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.515 local terms energy: -81.018237 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -134.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.215044 (E_RNA) where: Base-Base interactions energy: -50.772 where: short stacking energy: -45.392 Base-Backbone interact. energy: -0.647 local terms energy: -82.796088 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -176.167859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.167859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.167859 (E_RNA) where: Base-Base interactions energy: -92.438 where: short stacking energy: -58.340 Base-Backbone interact. energy: -1.259 local terms energy: -82.470728 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -360.106797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106797 (E_RNA) where: Base-Base interactions energy: -245.302 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.498 local terms energy: -114.307020 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -369.625577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.625577 (E_RNA) where: Base-Base interactions energy: -257.436 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.183 local terms energy: -112.006706 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -323.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.921948 (E_RNA) where: Base-Base interactions energy: -219.897 where: short stacking energy: -93.979 Base-Backbone interact. energy: 1.518 local terms energy: -105.543686 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -349.945631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.945631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.945631 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -97.228 Base-Backbone interact. energy: 0.575 local terms energy: -119.412998 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.389 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -325.002771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.002771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.002771 (E_RNA) where: Base-Base interactions energy: -224.540 where: short stacking energy: -88.511 Base-Backbone interact. energy: -1.908 local terms energy: -98.553953 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -10.712 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -323.067673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.067673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.067673 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.018 local terms energy: -107.180532 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -29.045 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -255.859562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.859562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.859562 (E_RNA) where: Base-Base interactions energy: -166.905 where: short stacking energy: -72.565 Base-Backbone interact. energy: -0.943 local terms energy: -88.010901 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -236.722536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722536 (E_RNA) where: Base-Base interactions energy: -145.716 where: short stacking energy: -77.651 Base-Backbone interact. energy: -0.267 local terms energy: -90.739444 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -114.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.540500 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -32.138 Base-Backbone interact. energy: -0.680 local terms energy: -71.457865 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -161.521218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.521218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.521218 (E_RNA) where: Base-Base interactions energy: -84.569 where: short stacking energy: -48.675 Base-Backbone interact. energy: 0.315 local terms energy: -77.266984 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -366.965000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.965000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965000 (E_RNA) where: Base-Base interactions energy: -262.026 where: short stacking energy: -100.137 Base-Backbone interact. energy: 0.011 local terms energy: -104.949796 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -358.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.035482 (E_RNA) where: Base-Base interactions energy: -249.425 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.706 local terms energy: -107.903698 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -353.749720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.749720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.749720 (E_RNA) where: Base-Base interactions energy: -235.805 where: short stacking energy: -103.267 Base-Backbone interact. energy: -1.140 local terms energy: -116.804896 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -15.552 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -320.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760972 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -102.150 Base-Backbone interact. energy: 2.854 local terms energy: -99.967247 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -20.229 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -332.426088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.426088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.426088 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.353 local terms energy: -108.895937 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -14.717 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -298.583562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.583562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.583562 (E_RNA) where: Base-Base interactions energy: -201.479 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.277 local terms energy: -96.827498 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -16.947 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -265.878266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.878266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.878266 (E_RNA) where: Base-Base interactions energy: -174.276 where: short stacking energy: -76.499 Base-Backbone interact. energy: -0.410 local terms energy: -91.191926 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -269.977980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.977980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.977980 (E_RNA) where: Base-Base interactions energy: -162.219 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.130 local terms energy: -107.628745 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -190.404607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.404607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.404607 (E_RNA) where: Base-Base interactions energy: -101.983 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.481 local terms energy: -87.939733 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -115.710560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.710560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.710560 (E_RNA) where: Base-Base interactions energy: -41.788 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.213 local terms energy: -73.710238 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -3.923 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -369.069672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.069672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.069672 (E_RNA) where: Base-Base interactions energy: -259.396 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.454 local terms energy: -109.220256 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -338.974221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974221 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.081 local terms energy: -103.141523 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -32.147 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -357.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427332 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.493 local terms energy: -118.865018 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -342.372918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.372918 (E_RNA) where: Base-Base interactions energy: -237.178 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.363 local terms energy: -104.832016 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -328.506932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.506932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.506932 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -91.090 Base-Backbone interact. energy: -0.238 local terms energy: -100.526513 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -309.553561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.553561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.553561 (E_RNA) where: Base-Base interactions energy: -201.618 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.120 local terms energy: -107.815240 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -276.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.475247 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -76.188 Base-Backbone interact. energy: 0.620 local terms energy: -82.532720 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -11.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -249.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.539858 (E_RNA) where: Base-Base interactions energy: -157.945 where: short stacking energy: -68.902 Base-Backbone interact. energy: -0.253 local terms energy: -91.342451 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -11.734 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -182.537088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.537088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.537088 (E_RNA) where: Base-Base interactions energy: -99.348 where: short stacking energy: -55.832 Base-Backbone interact. energy: -0.186 local terms energy: -83.002688 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -11.915 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -132.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.647043 (E_RNA) where: Base-Base interactions energy: -60.451 where: short stacking energy: -46.219 Base-Backbone interact. energy: -0.267 local terms energy: -71.928382 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -363.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.635011 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.236 local terms energy: -113.772938 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -363.483001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.483001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483001 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -107.238 Base-Backbone interact. energy: -0.103 local terms energy: -108.047135 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -352.437773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.437773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.437773 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -96.269 Base-Backbone interact. energy: -1.072 local terms energy: -99.803907 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -22.248 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -330.423019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.423019 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -94.867 Base-Backbone interact. energy: 2.968 local terms energy: -105.819989 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -23.807 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -323.156894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.156894 (E_RNA) where: Base-Base interactions energy: -222.566 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.368 local terms energy: -100.222522 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -311.987386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987386 (E_RNA) where: Base-Base interactions energy: -215.015 where: short stacking energy: -100.647 Base-Backbone interact. energy: 2.367 local terms energy: -99.338643 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -266.399840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399840 (E_RNA) where: Base-Base interactions energy: -174.297 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.211 local terms energy: -91.890959 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -15.341 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -280.148181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.148181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148181 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -81.896 Base-Backbone interact. energy: 0.356 local terms energy: -86.700624 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -189.427251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.427251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.427251 (E_RNA) where: Base-Base interactions energy: -97.821 where: short stacking energy: -57.234 Base-Backbone interact. energy: -0.307 local terms energy: -91.299261 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -11.533 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -167.740211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.740211 (E_RNA) where: Base-Base interactions energy: -88.160 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.245 local terms energy: -79.335556 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.675 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -364.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.405586 (E_RNA) where: Base-Base interactions energy: -240.686 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.444 local terms energy: -123.275316 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -359.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.287312 (E_RNA) where: Base-Base interactions energy: -251.249 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.900 local terms energy: -107.138621 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -363.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.721308 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -102.045 Base-Backbone interact. energy: -0.099 local terms energy: -118.126979 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -316.474955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474955 (E_RNA) where: Base-Base interactions energy: -207.419 where: short stacking energy: -85.665 Base-Backbone interact. energy: -0.425 local terms energy: -108.630531 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -336.293301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.293301 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -100.531 Base-Backbone interact. energy: -1.172 local terms energy: -106.587122 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -12.347 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -313.070994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070994 (E_RNA) where: Base-Base interactions energy: -207.083 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.089 local terms energy: -105.898509 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -256.418719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.418719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418719 (E_RNA) where: Base-Base interactions energy: -168.393 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.898 local terms energy: -87.128297 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -17.336 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -292.212069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.212069 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -77.078 Base-Backbone interact. energy: -1.249 local terms energy: -84.474100 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -17.933 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -176.980924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.980924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.980924 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -51.453 Base-Backbone interact. energy: -0.256 local terms energy: -85.589582 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -11.581 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -151.063325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.063325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.063325 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -39.869 Base-Backbone interact. energy: 0.662 local terms energy: -76.462389 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -0.863 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -370.499245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.499245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499245 (E_RNA) where: Base-Base interactions energy: -253.534 where: short stacking energy: -104.871 Base-Backbone interact. energy: -1.653 local terms energy: -115.311727 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.868 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -356.252164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.252164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.252164 (E_RNA) where: Base-Base interactions energy: -238.943 where: short stacking energy: -116.635 Base-Backbone interact. energy: -0.254 local terms energy: -117.055168 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -356.448612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.448612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.448612 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -108.569 Base-Backbone interact. energy: -1.037 local terms energy: -107.116862 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -325.712801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.712801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.712801 (E_RNA) where: Base-Base interactions energy: -227.232 where: short stacking energy: -98.074 Base-Backbone interact. energy: 1.274 local terms energy: -99.754397 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.909 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -315.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.351529 (E_RNA) where: Base-Base interactions energy: -224.833 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.100 local terms energy: -90.419311 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -313.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.703185 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.467 local terms energy: -101.475216 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.671 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: 102 Temperature: 1.200000 Total energy: -238.209131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.209131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209131 (E_RNA) where: Base-Base interactions energy: -153.796 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.331 local terms energy: -84.081904 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.948 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -253.599696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.599696 (E_RNA) where: Base-Base interactions energy: -166.732 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.305 local terms energy: -86.562894 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -19.290 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -165.830512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.830512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.830512 (E_RNA) where: Base-Base interactions energy: -91.684 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.184 local terms energy: -73.962442 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -132.490472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.490472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.490472 (E_RNA) where: Base-Base interactions energy: -58.956 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.265 local terms energy: -73.269631 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -369.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.281525 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.097 local terms energy: -117.235938 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -359.060311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060311 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -102.173 Base-Backbone interact. energy: -0.216 local terms energy: -111.964276 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -354.797756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797756 (E_RNA) where: Base-Base interactions energy: -240.218 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.302 local terms energy: -114.277510 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -321.219326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219326 (E_RNA) where: Base-Base interactions energy: -224.452 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.365 local terms energy: -96.402134 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -329.400499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.400499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.400499 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.262 local terms energy: -108.165570 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -11.906 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -297.243899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.243899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.243899 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -81.090 Base-Backbone interact. energy: 0.905 local terms energy: -87.110128 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -237.417326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.417326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.417326 (E_RNA) where: Base-Base interactions energy: -154.465 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.043 local terms energy: -82.908747 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.221 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -245.479080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.479080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.479080 (E_RNA) where: Base-Base interactions energy: -148.087 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.367 local terms energy: -97.024474 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -116.895035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895035 (E_RNA) where: Base-Base interactions energy: -51.221 where: short stacking energy: -40.716 Base-Backbone interact. energy: 2.280 local terms energy: -67.953504 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -125.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.450903 (E_RNA) where: Base-Base interactions energy: -42.744 where: short stacking energy: -31.226 Base-Backbone interact. energy: -0.051 local terms energy: -82.655895 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -370.794249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.794249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.794249 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.454 local terms energy: -109.940854 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -366.080832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.080832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.080832 (E_RNA) where: Base-Base interactions energy: -249.330 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.237 local terms energy: -116.514010 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -346.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340509 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -101.857 Base-Backbone interact. energy: -1.109 local terms energy: -120.639879 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.758 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -320.813606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.813606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.813606 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.541 local terms energy: -105.713680 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -318.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493506 (E_RNA) where: Base-Base interactions energy: -220.136 where: short stacking energy: -97.680 Base-Backbone interact. energy: -0.260 local terms energy: -98.098033 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -319.385469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385469 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -94.111 Base-Backbone interact. energy: -1.340 local terms energy: -106.605222 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -213.855349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855349 (E_RNA) where: Base-Base interactions energy: -135.636 where: short stacking energy: -63.204 Base-Backbone interact. energy: 0.776 local terms energy: -78.994863 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -240.188692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.188692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.188692 (E_RNA) where: Base-Base interactions energy: -154.531 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.537 local terms energy: -85.120901 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -2.737 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -163.792333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.792333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.792333 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -66.086 Base-Backbone interact. energy: 0.488 local terms energy: -70.906563 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -128.441199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.441199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.441199 (E_RNA) where: Base-Base interactions energy: -73.474 where: short stacking energy: -41.551 Base-Backbone interact. energy: -0.356 local terms energy: -54.611607 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: 4.551 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -374.623822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.623822 (E_RNA) where: Base-Base interactions energy: -258.023 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.098 local terms energy: -116.502090 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -19.925 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -345.365409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.365409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.365409 (E_RNA) where: Base-Base interactions energy: -232.285 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.023 local terms energy: -113.056904 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -353.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154333 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -92.970 Base-Backbone interact. energy: -0.462 local terms energy: -108.820737 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -322.096880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.096880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.096880 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -95.204 Base-Backbone interact. energy: -1.102 local terms energy: -98.556659 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -303.188080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.188080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.188080 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.067 local terms energy: -108.298469 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -20.394 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -301.568318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.568318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.568318 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -86.473 Base-Backbone interact. energy: -1.009 local terms energy: -90.682941 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -224.206557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.206557 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -71.001 Base-Backbone interact. energy: 6.414 local terms energy: -97.279417 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -17.081 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -261.847034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.847034 (E_RNA) where: Base-Base interactions energy: -175.952 where: short stacking energy: -92.999 Base-Backbone interact. energy: -0.124 local terms energy: -85.770421 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -155.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.048322 (E_RNA) where: Base-Base interactions energy: -86.981 where: short stacking energy: -49.059 Base-Backbone interact. energy: -0.455 local terms energy: -67.611868 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -138.617881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.617881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.617881 (E_RNA) where: Base-Base interactions energy: -65.065 where: short stacking energy: -41.562 Base-Backbone interact. energy: -0.360 local terms energy: -73.192235 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -368.201942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.201942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201942 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.842 local terms energy: -119.040532 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -16.362 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -355.158745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158745 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -107.335 Base-Backbone interact. energy: -1.359 local terms energy: -116.409904 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.251 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: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -357.646427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.646427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.646427 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.453 local terms energy: -109.989053 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -323.791100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791100 (E_RNA) where: Base-Base interactions energy: -224.296 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.057 local terms energy: -99.438219 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -323.525442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.525442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525442 (E_RNA) where: Base-Base interactions energy: -216.134 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.419 local terms energy: -106.972364 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -288.576359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.576359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.576359 (E_RNA) where: Base-Base interactions energy: -186.165 where: short stacking energy: -84.562 Base-Backbone interact. energy: -1.029 local terms energy: -101.382028 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -230.154792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.154792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.154792 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.287 local terms energy: -84.438029 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -228.811341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.811341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.811341 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -66.865 Base-Backbone interact. energy: -0.313 local terms energy: -89.909894 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -116.932018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.932018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.932018 (E_RNA) where: Base-Base interactions energy: -56.519 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.343 local terms energy: -60.069812 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 4.529 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -114.525434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.525434 (E_RNA) where: Base-Base interactions energy: -53.036 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.185 local terms energy: -61.304139 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -8.653 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -370.736673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.736673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.736673 (E_RNA) where: Base-Base interactions energy: -246.073 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.218 local terms energy: -124.445512 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -362.958778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.958778 (E_RNA) where: Base-Base interactions energy: -247.961 where: short stacking energy: -98.545 Base-Backbone interact. energy: -0.049 local terms energy: -114.949085 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -343.942217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.942217 (E_RNA) where: Base-Base interactions energy: -227.962 where: short stacking energy: -102.690 Base-Backbone interact. energy: -0.069 local terms energy: -115.911950 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -325.179915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179915 (E_RNA) where: Base-Base interactions energy: -226.113 where: short stacking energy: -101.028 Base-Backbone interact. energy: 1.244 local terms energy: -100.311359 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -336.283940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.283940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283940 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.250 local terms energy: -116.414859 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -25.462 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -268.758018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.758018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.758018 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.243 local terms energy: -95.662799 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -24.412 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -238.394346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.394346 (E_RNA) where: Base-Base interactions energy: -167.871 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.093 local terms energy: -70.429891 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -14.758 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -246.328666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.328666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.328666 (E_RNA) where: Base-Base interactions energy: -158.036 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.991 local terms energy: -87.301506 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -179.638742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638742 (E_RNA) where: Base-Base interactions energy: -109.122 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.265 local terms energy: -70.251456 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -8.197 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -115.400152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.400152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.400152 (E_RNA) where: Base-Base interactions energy: -46.970 where: short stacking energy: -19.547 Base-Backbone interact. energy: -0.363 local terms energy: -68.066346 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -373.349489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.349489 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.183 local terms energy: -114.315013 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -365.248942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.248942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.248942 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.028 local terms energy: -110.142984 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -339.096938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.096938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096938 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.798 local terms energy: -109.834647 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -332.756233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.756233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.756233 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.079 local terms energy: -106.850940 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -335.174760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.174760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.174760 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -104.053 Base-Backbone interact. energy: 0.112 local terms energy: -106.345607 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -261.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012427 (E_RNA) where: Base-Base interactions energy: -157.721 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.303 local terms energy: -102.989010 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -249.496132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.496132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.496132 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.759 local terms energy: -79.807377 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -8.993 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -239.663084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.663084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.663084 (E_RNA) where: Base-Base interactions energy: -145.438 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.240 local terms energy: -93.984812 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -197.214184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.214184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.214184 (E_RNA) where: Base-Base interactions energy: -111.438 where: short stacking energy: -50.470 Base-Backbone interact. energy: 0.416 local terms energy: -86.192227 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -14.920 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: 108 Temperature: 1.350000 Total energy: -118.398989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398989 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -48.218 Base-Backbone interact. energy: 0.686 local terms energy: -70.866266 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -6.334 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -380.683730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.683730 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.187 local terms energy: -111.489467 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -26.905 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -360.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.003938 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.260 local terms energy: -113.701405 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -342.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265321 (E_RNA) where: Base-Base interactions energy: -231.840 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.204 local terms energy: -110.220809 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -334.845081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.845081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.845081 (E_RNA) where: Base-Base interactions energy: -223.257 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.712 local terms energy: -110.876248 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -324.522475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.522475 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -95.351 Base-Backbone interact. energy: -0.231 local terms energy: -100.024231 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -273.638398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.638398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.638398 (E_RNA) where: Base-Base interactions energy: -178.418 where: short stacking energy: -82.871 Base-Backbone interact. energy: 1.308 local terms energy: -96.528309 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -16.627 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -252.219412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.219412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.219412 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.301 local terms energy: -85.890256 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -259.391468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.391468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.391468 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -84.915 Base-Backbone interact. energy: -0.107 local terms energy: -91.931721 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -169.743238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.743238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.743238 (E_RNA) where: Base-Base interactions energy: -98.634 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.003 local terms energy: -71.106886 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -10.286 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -110.551062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.551062 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.174 local terms energy: -67.183601 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -370.987471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987471 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.262 local terms energy: -111.378255 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -359.253458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.253458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.253458 (E_RNA) where: Base-Base interactions energy: -248.326 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.321 local terms energy: -110.606987 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -26.014 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: 110 Temperature: 1.000000 Total energy: -344.105705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.105705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.105705 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -97.996 Base-Backbone interact. energy: 0.644 local terms energy: -115.643364 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -23.124 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -332.592087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592087 (E_RNA) where: Base-Base interactions energy: -225.396 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.155 local terms energy: -107.040692 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -323.398288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.398288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.398288 (E_RNA) where: Base-Base interactions energy: -220.451 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.511 local terms energy: -102.436872 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -265.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.263215 (E_RNA) where: Base-Base interactions energy: -169.764 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.747 local terms energy: -94.752832 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -247.543212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.543212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.543212 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.125 local terms energy: -91.622524 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -205.248196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.248196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.248196 (E_RNA) where: Base-Base interactions energy: -131.462 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.280 local terms energy: -73.506212 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -9.511 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -171.338585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.338585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.338585 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -54.466 Base-Backbone interact. energy: -1.207 local terms energy: -69.452101 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -106.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.280182 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -34.293 Base-Backbone interact. energy: -0.362 local terms energy: -67.769515 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -373.809878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809878 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -102.631 Base-Backbone interact. energy: -0.372 local terms energy: -118.127111 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -25.557 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -326.531066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.531066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.531066 (E_RNA) where: Base-Base interactions energy: -225.585 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.207 local terms energy: -100.738915 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -354.645379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.645379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.645379 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.182 local terms energy: -110.885185 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.141 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: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -330.745940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.745940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.745940 (E_RNA) where: Base-Base interactions energy: -223.357 where: short stacking energy: -98.238 Base-Backbone interact. energy: 0.641 local terms energy: -108.030233 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -330.035077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.035077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.035077 (E_RNA) where: Base-Base interactions energy: -231.029 where: short stacking energy: -101.423 Base-Backbone interact. energy: 0.223 local terms energy: -99.228521 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.531 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -259.405170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.405170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.405170 (E_RNA) where: Base-Base interactions energy: -175.944 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.260 local terms energy: -83.200563 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -264.970048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.970048 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.451 local terms energy: -90.663083 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -164.849348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.849348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.849348 (E_RNA) where: Base-Base interactions energy: -90.750 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.167 local terms energy: -73.932248 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -235.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.095171 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -77.558 Base-Backbone interact. energy: -0.075 local terms energy: -82.744286 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -143.329624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.329624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.329624 (E_RNA) where: Base-Base interactions energy: -78.741 where: short stacking energy: -48.657 Base-Backbone interact. energy: 0.750 local terms energy: -65.338689 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: 0.863 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -385.937515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937515 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.207 local terms energy: -118.778244 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -342.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.550782 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.140 local terms energy: -108.421044 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -26.023 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -348.752607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.752607 (E_RNA) where: Base-Base interactions energy: -242.661 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.761 local terms energy: -105.330015 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -337.637519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.637519 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.157 local terms energy: -107.178521 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -333.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573035 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -102.783 Base-Backbone interact. energy: 1.434 local terms energy: -108.406954 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -24.151 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -287.220205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.220205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.220205 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.229 local terms energy: -100.896709 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -21.885 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -243.823622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.823622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.823622 (E_RNA) where: Base-Base interactions energy: -161.300 where: short stacking energy: -77.604 Base-Backbone interact. energy: -1.441 local terms energy: -81.082124 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -120.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.876724 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -44.584 Base-Backbone interact. energy: 4.979 local terms energy: -81.271955 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -240.818971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.818971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.818971 (E_RNA) where: Base-Base interactions energy: -141.254 where: short stacking energy: -68.862 Base-Backbone interact. energy: -1.327 local terms energy: -98.238578 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.888 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -165.561948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.561948 (E_RNA) where: Base-Base interactions energy: -95.585 where: short stacking energy: -46.816 Base-Backbone interact. energy: 1.784 local terms energy: -71.760574 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -3.464 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -370.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424629 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.418 local terms energy: -115.298630 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.475 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -355.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075547 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.098 local terms energy: -103.213455 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.923 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -338.943068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.943068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.943068 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -107.493 Base-Backbone interact. energy: -0.953 local terms energy: -96.585928 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -348.907915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.907915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.907915 (E_RNA) where: Base-Base interactions energy: -232.992 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.047 local terms energy: -115.869178 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.890 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -338.417382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.417382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.417382 (E_RNA) where: Base-Base interactions energy: -224.932 where: short stacking energy: -103.585 Base-Backbone interact. energy: -1.026 local terms energy: -112.459148 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -311.214824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.214824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.214824 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.062 local terms energy: -106.325675 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -261.749521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.749521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.749521 (E_RNA) where: Base-Base interactions energy: -172.050 where: short stacking energy: -78.354 Base-Backbone interact. energy: -0.897 local terms energy: -88.801982 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -12.901 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -250.313635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.313635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.313635 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -66.378 Base-Backbone interact. energy: -0.220 local terms energy: -102.159393 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -26.686 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: 113 Temperature: 1.300000 Total energy: -122.789441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789441 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.089 local terms energy: -67.994554 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -114.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.442835 (E_RNA) where: Base-Base interactions energy: -51.571 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.375 local terms energy: -62.496847 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: 6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -353.814629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.814629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814629 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.042 local terms energy: -105.388174 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.785 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -363.177074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.177074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.177074 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -101.386 Base-Backbone interact. energy: -1.128 local terms energy: -115.389494 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -352.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.705876 (E_RNA) where: Base-Base interactions energy: -238.193 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.001 local terms energy: -114.512001 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -338.726499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.726499 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.008 local terms energy: -114.478723 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.272 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -331.719921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.719921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.719921 (E_RNA) where: Base-Base interactions energy: -214.209 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.309 local terms energy: -117.202063 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.881 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -305.553320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.553320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.553320 (E_RNA) where: Base-Base interactions energy: -197.483 where: short stacking energy: -101.331 Base-Backbone interact. energy: -0.006 local terms energy: -108.063627 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.565 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -247.791813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.791813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.791813 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -70.733 Base-Backbone interact. energy: -0.691 local terms energy: -92.107103 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -235.100464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.100464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100464 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.351 local terms energy: -88.114551 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -113.398430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398430 (E_RNA) where: Base-Base interactions energy: -45.324 where: short stacking energy: -41.492 Base-Backbone interact. energy: -0.653 local terms energy: -67.421279 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -2.764 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -113.507175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.507175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.507175 (E_RNA) where: Base-Base interactions energy: -48.542 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.114 local terms energy: -64.851015 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -369.084360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084360 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -100.405 Base-Backbone interact. energy: -1.414 local terms energy: -116.662219 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -351.903971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.903971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903971 (E_RNA) where: Base-Base interactions energy: -227.598 where: short stacking energy: -104.162 Base-Backbone interact. energy: -1.405 local terms energy: -122.901027 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -31.220 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -361.953397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953397 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.145 local terms energy: -110.334712 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.223 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -331.886769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.886769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.886769 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -86.620 Base-Backbone interact. energy: -1.117 local terms energy: -117.015217 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.605 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: 115 Temperature: 1.100000 Total energy: -322.888884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.888884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.888884 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.265 local terms energy: -99.876343 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.779 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -274.970416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970416 (E_RNA) where: Base-Base interactions energy: -171.585 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.118 local terms energy: -103.267270 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -219.752427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.752427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.752427 (E_RNA) where: Base-Base interactions energy: -129.495 where: short stacking energy: -62.631 Base-Backbone interact. energy: -0.058 local terms energy: -90.199990 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -258.675506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.675506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.675506 (E_RNA) where: Base-Base interactions energy: -171.508 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.393 local terms energy: -86.774506 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -130.752907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.752907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.752907 (E_RNA) where: Base-Base interactions energy: -61.748 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.390 local terms energy: -68.614239 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -145.419987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.419987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419987 (E_RNA) where: Base-Base interactions energy: -77.545 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.832 local terms energy: -67.043448 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -367.124782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.124782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.124782 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -101.245 Base-Backbone interact. energy: -1.264 local terms energy: -114.907588 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -344.525038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525038 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.076 local terms energy: -123.009424 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -341.989700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.989700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.989700 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.562 local terms energy: -125.382483 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -353.252504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.252504 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.210 local terms energy: -108.985395 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -281.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.925715 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.074 local terms energy: -111.385647 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -310.328578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.328578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.328578 (E_RNA) where: Base-Base interactions energy: -207.930 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.355 local terms energy: -102.043789 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -235.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563855 (E_RNA) where: Base-Base interactions energy: -160.488 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.739 local terms energy: -74.336899 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -8.970 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -238.894343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.894343 (E_RNA) where: Base-Base interactions energy: -153.350 where: short stacking energy: -70.385 Base-Backbone interact. energy: -1.135 local terms energy: -84.409945 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -12.685 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: 116 Temperature: 1.300000 Total energy: -126.246958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.246958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.246958 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -33.539 Base-Backbone interact. energy: 0.255 local terms energy: -53.733011 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -121.618251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.618251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.618251 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -50.425 Base-Backbone interact. energy: 0.951 local terms energy: -72.399703 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -3.751 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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -363.506791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.506791 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.512 local terms energy: -119.521803 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -354.427517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.427517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.427517 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.162 local terms energy: -116.708304 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -345.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337540 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -96.966 Base-Backbone interact. energy: -1.016 local terms energy: -112.386847 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -348.309229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.309229 (E_RNA) where: Base-Base interactions energy: -233.240 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.235 local terms energy: -114.834339 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -259.857451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.857451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.857451 (E_RNA) where: Base-Base interactions energy: -163.716 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.140 local terms energy: -96.001284 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -15.893 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: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -317.091414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.091414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.091414 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.378 local terms energy: -106.746858 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -12.002 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -265.353282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.353282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.353282 (E_RNA) where: Base-Base interactions energy: -180.583 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.031 local terms energy: -84.739123 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -253.072982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.072982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.072982 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -62.336 Base-Backbone interact. energy: -1.622 local terms energy: -90.191262 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -124.202473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.202473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.202473 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -32.035 Base-Backbone interact. energy: -0.064 local terms energy: -80.061641 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -12.826 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -101.541686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.541686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541686 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.400 local terms energy: -67.566729 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -0.135 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: 118 Temperature: 0.900000 Total energy: -367.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.235543 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.188 local terms energy: -115.212702 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -337.043719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043719 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.879 local terms energy: -106.003737 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.422 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -360.422939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.422939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.422939 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -104.002 Base-Backbone interact. energy: -0.137 local terms energy: -103.809924 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -331.944785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.944785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.944785 (E_RNA) where: Base-Base interactions energy: -224.677 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.962 local terms energy: -106.305656 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.030 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -329.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.890135 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -101.476 Base-Backbone interact. energy: 0.071 local terms energy: -104.837624 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -26.877 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -273.766966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.766966 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -77.944 Base-Backbone interact. energy: -1.005 local terms energy: -96.468541 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -259.340647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.340647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340647 (E_RNA) where: Base-Base interactions energy: -176.095 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.620 local terms energy: -82.625864 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -240.772123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.772123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.772123 (E_RNA) where: Base-Base interactions energy: -147.809 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.247 local terms energy: -92.716265 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -16.548 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -132.098132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.098132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.098132 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -35.571 Base-Backbone interact. energy: 0.090 local terms energy: -73.666589 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -98.594579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.594579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.594579 (E_RNA) where: Base-Base interactions energy: -29.120 where: short stacking energy: -26.118 Base-Backbone interact. energy: -1.068 local terms energy: -68.406454 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: 3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -363.001650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.001650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001650 (E_RNA) where: Base-Base interactions energy: -255.118 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.127 local terms energy: -107.757199 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -369.706128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706128 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.297 local terms energy: -117.132143 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -351.234036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.234036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.234036 (E_RNA) where: Base-Base interactions energy: -237.724 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.397 local terms energy: -113.112821 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -335.145626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.145626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.145626 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -100.010 Base-Backbone interact. energy: -2.613 local terms energy: -110.830223 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -323.069396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.069396 (E_RNA) where: Base-Base interactions energy: -210.092 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.575 local terms energy: -112.402528 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -282.024722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.024722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.024722 (E_RNA) where: Base-Base interactions energy: -181.392 where: short stacking energy: -81.946 Base-Backbone interact. energy: -0.278 local terms energy: -100.355092 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -258.931359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.931359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.931359 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -83.247 Base-Backbone interact. energy: -1.545 local terms energy: -93.184160 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -254.358206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.358206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.358206 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.044 local terms energy: -96.921414 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -26.316 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -116.785559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.785559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.785559 (E_RNA) where: Base-Base interactions energy: -39.347 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.483 local terms energy: -76.955740 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -107.892212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.892212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.892212 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.188 local terms energy: -66.891916 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -371.656953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.656953 (E_RNA) where: Base-Base interactions energy: -259.437 where: short stacking energy: -106.883 Base-Backbone interact. energy: -0.053 local terms energy: -112.166616 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.914 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -362.820940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.820940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820940 (E_RNA) where: Base-Base interactions energy: -250.346 where: short stacking energy: -102.483 Base-Backbone interact. energy: -0.147 local terms energy: -112.328052 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.376 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -349.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.611183 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.742 local terms energy: -119.785736 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -329.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.818247 (E_RNA) where: Base-Base interactions energy: -226.344 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.131 local terms energy: -103.342936 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.197 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -319.310423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.310423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.310423 (E_RNA) where: Base-Base interactions energy: -203.718 where: short stacking energy: -105.042 Base-Backbone interact. energy: -0.011 local terms energy: -115.580742 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -278.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641201 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.601 local terms energy: -97.419188 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -255.578613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.578613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.578613 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.313 local terms energy: -86.226182 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -246.225166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.225166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.225166 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.035 local terms energy: -97.973233 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -11.750 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: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -111.573078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.573078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.573078 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -21.782 Base-Backbone interact. energy: 0.369 local terms energy: -77.683976 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -117.664635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.664635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.664635 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -31.683 Base-Backbone interact. energy: -0.138 local terms energy: -77.296856 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -374.685675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.685675 (E_RNA) where: Base-Base interactions energy: -255.379 where: short stacking energy: -106.431 Base-Backbone interact. energy: 0.233 local terms energy: -119.540239 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -353.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.985699 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.489 local terms energy: -111.887629 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -14.375 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: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -362.053778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.053778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.053778 (E_RNA) where: Base-Base interactions energy: -252.168 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.047 local terms energy: -109.838837 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -343.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.971791 (E_RNA) where: Base-Base interactions energy: -230.408 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.333 local terms energy: -113.230093 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -296.380236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.380236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.380236 (E_RNA) where: Base-Base interactions energy: -199.791 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.009 local terms energy: -96.580263 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -267.434339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.434339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.434339 (E_RNA) where: Base-Base interactions energy: -173.039 where: short stacking energy: -80.759 Base-Backbone interact. energy: -0.241 local terms energy: -94.154388 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -275.737501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.737501 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -80.518 Base-Backbone interact. energy: -0.254 local terms energy: -84.454732 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -241.618741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.618741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.618741 (E_RNA) where: Base-Base interactions energy: -165.006 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.464 local terms energy: -76.148631 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -120.716303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716303 (E_RNA) where: Base-Base interactions energy: -42.412 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.181 local terms energy: -78.123523 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: 1.208 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -133.973910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973910 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.053 local terms energy: -86.909084 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -366.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.513372 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.668 local terms energy: -116.358261 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -348.981143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.981143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.981143 (E_RNA) where: Base-Base interactions energy: -248.157 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.146 local terms energy: -100.678424 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.938 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -342.874721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.874721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.874721 (E_RNA) where: Base-Base interactions energy: -230.820 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.009 local terms energy: -112.045872 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -347.858642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.858642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.858642 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.193 local terms energy: -110.796954 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -261.683780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.683780 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -75.654 Base-Backbone interact. energy: -0.416 local terms energy: -107.328785 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -276.542175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.542175 (E_RNA) where: Base-Base interactions energy: -182.016 where: short stacking energy: -84.743 Base-Backbone interact. energy: 0.496 local terms energy: -95.022092 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -252.163437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.163437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.163437 (E_RNA) where: Base-Base interactions energy: -157.452 where: short stacking energy: -78.961 Base-Backbone interact. energy: 0.455 local terms energy: -95.166599 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -17.607 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: 122 Temperature: 1.250000 Total energy: -234.702796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.702796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.702796 (E_RNA) where: Base-Base interactions energy: -156.374 where: short stacking energy: -67.119 Base-Backbone interact. energy: 1.036 local terms energy: -79.363949 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -115.343942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.343942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.343942 (E_RNA) where: Base-Base interactions energy: -56.902 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.155 local terms energy: -58.286602 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -128.461486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.461486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.461486 (E_RNA) where: Base-Base interactions energy: -61.469 where: short stacking energy: -37.949 Base-Backbone interact. energy: -0.837 local terms energy: -66.155986 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -5.562 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -363.689397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.689397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.689397 (E_RNA) where: Base-Base interactions energy: -251.558 where: short stacking energy: -111.393 Base-Backbone interact. energy: -0.019 local terms energy: -112.111933 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -351.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.951437 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.185 local terms energy: -112.861455 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -26.237 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -346.431030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431030 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.183 local terms energy: -119.527576 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -342.742070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742070 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.903 local terms energy: -101.527832 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -29.556 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: 123 Temperature: 1.100000 Total energy: -284.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.101424 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.163 local terms energy: -107.961622 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -280.304577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.304577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.304577 (E_RNA) where: Base-Base interactions energy: -180.144 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.168 local terms energy: -99.992544 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -283.461093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461093 (E_RNA) where: Base-Base interactions energy: -186.490 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.430 local terms energy: -96.540661 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -10.652 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -245.675563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.675563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.675563 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.433 local terms energy: -87.886685 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -153.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.440811 (E_RNA) where: Base-Base interactions energy: -76.698 where: short stacking energy: -47.665 Base-Backbone interact. energy: -2.279 local terms energy: -74.463864 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -1.819 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -111.575667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.575667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.575667 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.349 local terms energy: -67.681726 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -0.225 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -357.326706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.326706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326706 (E_RNA) where: Base-Base interactions energy: -242.768 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.417 local terms energy: -114.141897 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -350.773059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.773059 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.049 local terms energy: -106.513077 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -339.531238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.531238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.531238 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.343 local terms energy: -114.551358 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -339.764089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.764089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.764089 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.036 local terms energy: -107.989107 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -278.218728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.218728 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.106 local terms energy: -94.750751 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.587 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -263.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950216 (E_RNA) where: Base-Base interactions energy: -187.254 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.580 local terms energy: -76.116217 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -8.158 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -259.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.668185 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -69.263 Base-Backbone interact. energy: 0.545 local terms energy: -84.558954 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -173.396664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396664 (E_RNA) where: Base-Base interactions energy: -92.060 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.946 local terms energy: -80.390843 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -141.551361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.551361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.551361 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -45.522 Base-Backbone interact. energy: -0.250 local terms energy: -60.443654 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -134.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.487787 (E_RNA) where: Base-Base interactions energy: -81.848 where: short stacking energy: -48.272 Base-Backbone interact. energy: 0.262 local terms energy: -52.901597 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -355.259910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259910 (E_RNA) where: Base-Base interactions energy: -244.552 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.675 local terms energy: -110.033201 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -353.617234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.617234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.617234 (E_RNA) where: Base-Base interactions energy: -249.224 where: short stacking energy: -107.510 Base-Backbone interact. energy: 0.151 local terms energy: -104.545077 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -18.356 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: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -347.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.289215 (E_RNA) where: Base-Base interactions energy: -238.957 where: short stacking energy: -103.510 Base-Backbone interact. energy: -0.031 local terms energy: -108.301786 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -339.009907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.009907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.009907 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.030 local terms energy: -113.520168 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -286.648456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.648456 (E_RNA) where: Base-Base interactions energy: -177.069 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.047 local terms energy: -109.532428 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -264.484540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.484540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484540 (E_RNA) where: Base-Base interactions energy: -178.886 where: short stacking energy: -86.172 Base-Backbone interact. energy: 0.957 local terms energy: -86.555555 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -16.363 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -265.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.327851 (E_RNA) where: Base-Base interactions energy: -174.089 where: short stacking energy: -85.111 Base-Backbone interact. energy: -0.184 local terms energy: -91.054064 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -13.014 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -229.451190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451190 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.154 local terms energy: -84.774586 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -15.604 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -163.304850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.304850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.304850 (E_RNA) where: Base-Base interactions energy: -83.534 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.278 local terms energy: -79.492858 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.485 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -113.661104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.661104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.661104 (E_RNA) where: Base-Base interactions energy: -51.626 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.839 local terms energy: -61.196110 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -361.959883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.959883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.959883 (E_RNA) where: Base-Base interactions energy: -252.113 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.003 local terms energy: -109.843757 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.069 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -348.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625928 (E_RNA) where: Base-Base interactions energy: -238.921 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.098 local terms energy: -109.607694 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.009 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -355.355672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.355672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.355672 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.133 local terms energy: -112.095854 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -328.134540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.134540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.134540 (E_RNA) where: Base-Base interactions energy: -218.746 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.072 local terms energy: -109.316550 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -18.371 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -279.184463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.184463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.184463 (E_RNA) where: Base-Base interactions energy: -193.250 where: short stacking energy: -79.725 Base-Backbone interact. energy: -0.226 local terms energy: -85.708721 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -269.559831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.559831 (E_RNA) where: Base-Base interactions energy: -169.173 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.687 local terms energy: -99.699957 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -27.085 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -256.874433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.874433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.874433 (E_RNA) where: Base-Base interactions energy: -162.650 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.605 local terms energy: -93.620251 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -229.945338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.945338 (E_RNA) where: Base-Base interactions energy: -135.820 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.235 local terms energy: -93.890190 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -146.082255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.082255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.082255 (E_RNA) where: Base-Base interactions energy: -76.548 where: short stacking energy: -40.494 Base-Backbone interact. energy: 0.110 local terms energy: -69.643892 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: 4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -123.676012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.676012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.676012 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -43.091 Base-Backbone interact. energy: 0.322 local terms energy: -77.284830 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -359.871571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.871571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.871571 (E_RNA) where: Base-Base interactions energy: -240.536 where: short stacking energy: -112.451 Base-Backbone interact. energy: -0.052 local terms energy: -119.284296 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -362.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.127603 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.030 local terms energy: -116.451977 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.249 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -352.147407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.147407 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.320 local terms energy: -115.228028 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.993 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -338.967275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.967275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.967275 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -90.481 Base-Backbone interact. energy: -0.452 local terms energy: -111.071147 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -317.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700574 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.157 local terms energy: -97.680186 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -8.723 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -299.422750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.422750 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.899 local terms energy: -100.599282 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -189.181381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.181381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.181381 (E_RNA) where: Base-Base interactions energy: -113.928 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.505 local terms energy: -74.748522 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -200.736592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.736592 (E_RNA) where: Base-Base interactions energy: -124.355 where: short stacking energy: -54.572 Base-Backbone interact. energy: -0.208 local terms energy: -76.174197 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -125.513293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.513293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.513293 (E_RNA) where: Base-Base interactions energy: -52.312 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.420 local terms energy: -72.781249 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -117.483820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.483820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.483820 (E_RNA) where: Base-Base interactions energy: -54.073 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.642 local terms energy: -62.768193 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 4.858 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -368.276421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276421 (E_RNA) where: Base-Base interactions energy: -252.270 where: short stacking energy: -94.821 Base-Backbone interact. energy: -0.790 local terms energy: -115.216537 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -351.548200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.548200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.548200 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.003 local terms energy: -115.578531 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -350.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241700 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -106.232 Base-Backbone interact. energy: 0.629 local terms energy: -114.233731 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -339.618339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.618339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.618339 (E_RNA) where: Base-Base interactions energy: -232.818 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.062 local terms energy: -106.738544 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.860 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -322.367443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.367443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.367443 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.914 local terms energy: -105.285637 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -296.896323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.896323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.896323 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -77.204 Base-Backbone interact. energy: 1.826 local terms energy: -106.218479 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.358 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -204.263083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.263083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.263083 (E_RNA) where: Base-Base interactions energy: -112.683 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.238 local terms energy: -91.342087 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -7.798 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -229.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.116590 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.352 local terms energy: -79.839397 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.980248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.980248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.980248 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -40.838 Base-Backbone interact. energy: 0.215 local terms energy: -78.765630 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -112.649648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.649648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.649648 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.399 local terms energy: -69.731488 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -4.932 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -370.631961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.631961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631961 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.270 local terms energy: -114.723228 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -29.102 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -356.917958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.917958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917958 (E_RNA) where: Base-Base interactions energy: -243.148 where: short stacking energy: -107.098 Base-Backbone interact. energy: -0.496 local terms energy: -113.274174 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -341.935877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.935877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.935877 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.013 local terms energy: -111.911790 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -348.110797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.110797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.110797 (E_RNA) where: Base-Base interactions energy: -232.642 where: short stacking energy: -102.001 Base-Backbone interact. energy: -1.532 local terms energy: -113.936306 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -316.893548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.893548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.893548 (E_RNA) where: Base-Base interactions energy: -214.049 where: short stacking energy: -104.184 Base-Backbone interact. energy: 1.408 local terms energy: -104.253032 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -282.040514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.040514 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.521 local terms energy: -81.844650 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -174.737626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.737626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737626 (E_RNA) where: Base-Base interactions energy: -97.602 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.288 local terms energy: -76.847862 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -263.088232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.088232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.088232 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.051 local terms energy: -91.524583 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -10.778 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -173.057298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.057298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.057298 (E_RNA) where: Base-Base interactions energy: -90.797 where: short stacking energy: -49.361 Base-Backbone interact. energy: 0.190 local terms energy: -82.450044 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -120.017863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.017863 (E_RNA) where: Base-Base interactions energy: -56.835 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.233 local terms energy: -62.949638 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.135 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -364.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831610 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.049 local terms energy: -121.705261 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.210 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -358.604441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.604441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.604441 (E_RNA) where: Base-Base interactions energy: -249.560 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.315 local terms energy: -108.729225 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -335.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027088 (E_RNA) where: Base-Base interactions energy: -220.336 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.114 local terms energy: -114.576732 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -335.532708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.532708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532708 (E_RNA) where: Base-Base interactions energy: -228.792 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.078 local terms energy: -106.662499 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -318.652883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.652883 (E_RNA) where: Base-Base interactions energy: -221.672 where: short stacking energy: -91.750 Base-Backbone interact. energy: -0.248 local terms energy: -96.733831 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -282.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139469 (E_RNA) where: Base-Base interactions energy: -181.149 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.279 local terms energy: -100.710913 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -284.681369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.681369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.681369 (E_RNA) where: Base-Base interactions energy: -199.872 where: short stacking energy: -77.719 Base-Backbone interact. energy: -1.076 local terms energy: -83.733025 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -11.972 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -128.470551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.470551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.470551 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -44.340 Base-Backbone interact. energy: -0.336 local terms energy: -81.421773 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -167.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.766218 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -60.875 Base-Backbone interact. energy: 0.509 local terms energy: -78.754787 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -119.641906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.641906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.641906 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.365 local terms energy: -75.917213 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -356.249844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.249844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.249844 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.335 local terms energy: -125.871919 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -362.697097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697097 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.372 local terms energy: -118.870796 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -354.633809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.633809 (E_RNA) where: Base-Base interactions energy: -232.206 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.046 local terms energy: -122.382334 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -33.540 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -337.470421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.470421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.470421 (E_RNA) where: Base-Base interactions energy: -227.318 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.601 local terms energy: -109.551849 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -307.057732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.057732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.057732 (E_RNA) where: Base-Base interactions energy: -195.493 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.456 local terms energy: -111.108440 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -286.517103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517103 (E_RNA) where: Base-Base interactions energy: -198.917 where: short stacking energy: -79.324 Base-Backbone interact. energy: 0.105 local terms energy: -87.705126 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -260.953974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.953974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.953974 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -70.151 Base-Backbone interact. energy: -0.005 local terms energy: -89.591455 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -16.450 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: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -159.641233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.641233 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -44.648 Base-Backbone interact. energy: -0.421 local terms energy: -76.711267 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -7.090 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -132.105334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.105334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.105334 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -46.146 Base-Backbone interact. energy: -1.304 local terms energy: -74.110424 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -108.392424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.392424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.392424 (E_RNA) where: Base-Base interactions energy: -46.582 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.360 local terms energy: -61.450336 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 4.977 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -375.002746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002746 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -104.309 Base-Backbone interact. energy: 0.206 local terms energy: -118.315125 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -20.705 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -351.598728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.598728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.598728 (E_RNA) where: Base-Base interactions energy: -231.053 where: short stacking energy: -102.435 Base-Backbone interact. energy: -2.125 local terms energy: -118.420352 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.268 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -342.306010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.306010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306010 (E_RNA) where: Base-Base interactions energy: -233.464 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.290 local terms energy: -108.551756 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -336.236648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.236648 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -105.022 Base-Backbone interact. energy: -0.071 local terms energy: -106.097232 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -314.547226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547226 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.050 local terms energy: -104.039708 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -285.512151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.512151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.512151 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -72.975 Base-Backbone interact. energy: -0.408 local terms energy: -88.332944 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -268.224686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.224686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224686 (E_RNA) where: Base-Base interactions energy: -177.962 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.247 local terms energy: -90.015489 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -192.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.513701 (E_RNA) where: Base-Base interactions energy: -103.907 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.355 local terms energy: -88.251005 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -185.525290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.525290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.525290 (E_RNA) where: Base-Base interactions energy: -101.230 where: short stacking energy: -46.656 Base-Backbone interact. energy: -0.486 local terms energy: -83.808411 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -121.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774013 (E_RNA) where: Base-Base interactions energy: -58.579 where: short stacking energy: -49.804 Base-Backbone interact. energy: 2.031 local terms energy: -65.226568 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.911 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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -376.135499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.135499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.135499 (E_RNA) where: Base-Base interactions energy: -255.573 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.237 local terms energy: -120.325882 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -32.582 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -359.738306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.738306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.738306 (E_RNA) where: Base-Base interactions energy: -239.459 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.025 local terms energy: -120.254217 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -17.580 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -345.336761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.336761 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -107.862 Base-Backbone interact. energy: -0.005 local terms energy: -114.316658 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -337.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.256952 (E_RNA) where: Base-Base interactions energy: -223.406 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.498 local terms energy: -113.353349 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -326.667209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667209 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -95.850 Base-Backbone interact. energy: -0.809 local terms energy: -104.164553 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -292.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.188990 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -73.770 Base-Backbone interact. energy: -0.916 local terms energy: -92.757917 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -14.694 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -272.695180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.695180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.695180 (E_RNA) where: Base-Base interactions energy: -167.168 where: short stacking energy: -70.243 Base-Backbone interact. energy: -1.389 local terms energy: -104.137424 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -196.935766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.935766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.935766 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.105 local terms energy: -72.256262 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -196.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.824940 (E_RNA) where: Base-Base interactions energy: -111.346 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.707 local terms energy: -84.772133 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -109.747183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.747183 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.323 local terms energy: -72.008258 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -2.277 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -367.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405849 (E_RNA) where: Base-Base interactions energy: -242.651 where: short stacking energy: -110.881 Base-Backbone interact. energy: -1.525 local terms energy: -123.230335 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -367.707698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.707698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.707698 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -101.461 Base-Backbone interact. energy: -2.227 local terms energy: -108.174219 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -11.897 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -346.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.283649 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.031 local terms energy: -106.514581 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -19.020 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -331.159745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.159745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.159745 (E_RNA) where: Base-Base interactions energy: -223.493 where: short stacking energy: -97.976 Base-Backbone interact. energy: -0.975 local terms energy: -106.691925 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -334.298589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.298589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.298589 (E_RNA) where: Base-Base interactions energy: -223.851 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.777 local terms energy: -109.670108 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -286.237375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.237375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.237375 (E_RNA) where: Base-Base interactions energy: -196.473 where: short stacking energy: -71.768 Base-Backbone interact. energy: 0.246 local terms energy: -90.010813 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.157 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -270.044664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.044664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.044664 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -81.180 Base-Backbone interact. energy: -2.094 local terms energy: -100.141412 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -21.396 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -205.780428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.780428 (E_RNA) where: Base-Base interactions energy: -135.247 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.338 local terms energy: -70.196144 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -2.721 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -156.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.249698 (E_RNA) where: Base-Base interactions energy: -74.040 where: short stacking energy: -50.777 Base-Backbone interact. energy: 2.490 local terms energy: -84.699510 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -117.558917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.558917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.558917 (E_RNA) where: Base-Base interactions energy: -44.720 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.112 local terms energy: -72.726887 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -360.662218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.662218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.662218 (E_RNA) where: Base-Base interactions energy: -238.603 where: short stacking energy: -109.346 Base-Backbone interact. energy: -2.582 local terms energy: -119.477704 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -363.711819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.711819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.711819 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.185 local terms energy: -112.059372 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -346.159954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.159954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.159954 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -101.432 Base-Backbone interact. energy: 0.839 local terms energy: -119.191842 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -335.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916285 (E_RNA) where: Base-Base interactions energy: -225.971 where: short stacking energy: -96.673 Base-Backbone interact. energy: 0.419 local terms energy: -110.364970 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -328.870220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.870220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.870220 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.094 local terms energy: -100.874384 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -292.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.371428 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.990 local terms energy: -96.557742 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -11.550 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -261.195445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195445 (E_RNA) where: Base-Base interactions energy: -172.334 where: short stacking energy: -76.405 Base-Backbone interact. energy: -1.242 local terms energy: -87.619614 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -222.757332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.757332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.757332 (E_RNA) where: Base-Base interactions energy: -145.756 where: short stacking energy: -60.238 Base-Backbone interact. energy: 0.960 local terms energy: -77.961864 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -164.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.566969 (E_RNA) where: Base-Base interactions energy: -82.380 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.337 local terms energy: -81.849362 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -121.285846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.285846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.285846 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.191 local terms energy: -72.756967 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -363.941631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.941631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941631 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.634 local terms energy: -107.489858 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -357.979698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.979698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.979698 (E_RNA) where: Base-Base interactions energy: -244.347 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.023 local terms energy: -113.610148 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.986 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -339.743910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.743910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.743910 (E_RNA) where: Base-Base interactions energy: -231.219 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.327 local terms energy: -108.197519 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -326.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.521244 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.130 local terms energy: -101.654851 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.052 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -329.090908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090908 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.527 local terms energy: -106.470910 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.595 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -309.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.791203 (E_RNA) where: Base-Base interactions energy: -217.467 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.535 local terms energy: -91.789479 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -265.326120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.326120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.326120 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -76.336 Base-Backbone interact. energy: 0.611 local terms energy: -94.234183 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -283.863314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.863314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.863314 (E_RNA) where: Base-Base interactions energy: -198.110 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.151 local terms energy: -85.601769 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -147.002830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.002830 (E_RNA) where: Base-Base interactions energy: -84.069 where: short stacking energy: -47.392 Base-Backbone interact. energy: 2.112 local terms energy: -65.046097 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -119.183243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.183243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.183243 (E_RNA) where: Base-Base interactions energy: -39.949 where: short stacking energy: -39.290 Base-Backbone interact. energy: -0.043 local terms energy: -79.191547 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -367.689473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689473 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -97.252 Base-Backbone interact. energy: -0.507 local terms energy: -115.767008 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -342.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.410228 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -103.869 Base-Backbone interact. energy: 1.177 local terms energy: -109.794102 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -343.223574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.223574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.223574 (E_RNA) where: Base-Base interactions energy: -227.171 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.007 local terms energy: -116.044932 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -29.631 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -337.662975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.662975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662975 (E_RNA) where: Base-Base interactions energy: -225.590 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.139 local terms energy: -111.933516 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -325.979662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979662 (E_RNA) where: Base-Base interactions energy: -218.261 where: short stacking energy: -84.610 Base-Backbone interact. energy: -0.240 local terms energy: -107.478002 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -290.545466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.545466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.545466 (E_RNA) where: Base-Base interactions energy: -192.937 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.712 local terms energy: -96.895891 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -262.651943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651943 (E_RNA) where: Base-Base interactions energy: -161.671 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.035 local terms energy: -100.945013 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -16.156 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -291.864059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.864059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.864059 (E_RNA) where: Base-Base interactions energy: -206.138 where: short stacking energy: -84.598 Base-Backbone interact. energy: 0.230 local terms energy: -85.955243 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -126.933359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.933359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.933359 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -33.257 Base-Backbone interact. energy: 0.054 local terms energy: -71.426153 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -110.375634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.375634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.375634 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -33.695 Base-Backbone interact. energy: 0.793 local terms energy: -75.238928 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -347.657882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.657882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.657882 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.011 local terms energy: -111.493842 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -346.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.415926 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -87.381 Base-Backbone interact. energy: -0.781 local terms energy: -113.188965 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.469 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -333.663655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.663655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.663655 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.697 local terms energy: -107.241835 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -16.688 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -328.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.562821 (E_RNA) where: Base-Base interactions energy: -221.638 where: short stacking energy: -97.712 Base-Backbone interact. energy: 0.653 local terms energy: -107.578107 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.146 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -335.673976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673976 (E_RNA) where: Base-Base interactions energy: -231.310 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.041 local terms energy: -104.323397 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.765 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -276.740781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740781 (E_RNA) where: Base-Base interactions energy: -173.060 where: short stacking energy: -71.628 Base-Backbone interact. energy: -0.343 local terms energy: -103.337211 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -17.240 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -299.257162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.257162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.257162 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -94.045 Base-Backbone interact. energy: 1.472 local terms energy: -92.753896 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -245.390561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.390561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.390561 (E_RNA) where: Base-Base interactions energy: -166.444 where: short stacking energy: -78.097 Base-Backbone interact. energy: 0.396 local terms energy: -79.341997 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -111.988929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.988929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.988929 (E_RNA) where: Base-Base interactions energy: -44.079 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.227 local terms energy: -67.682445 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -116.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.571615 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.537 local terms energy: -65.250496 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -352.743877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.743877 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -109.622 Base-Backbone interact. energy: -0.238 local terms energy: -113.652402 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -357.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.393361 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.352 local terms energy: -107.955207 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.921 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -342.247457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.247457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.247457 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.551 local terms energy: -113.099959 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -333.984254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.984254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.984254 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -104.204 Base-Backbone interact. energy: -0.183 local terms energy: -106.538676 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -322.725123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.725123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.725123 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.019 local terms energy: -111.023098 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -346.992800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.992800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992800 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -97.319 Base-Backbone interact. energy: -0.246 local terms energy: -105.520308 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -268.135425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.135425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.135425 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.520 local terms energy: -78.270067 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -16.138 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -232.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.624989 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -67.396 Base-Backbone interact. energy: 0.027 local terms energy: -79.463243 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -112.064112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.064112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.064112 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -25.722 Base-Backbone interact. energy: 0.340 local terms energy: -73.672512 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 3.919 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -101.009926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.009926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.009926 (E_RNA) where: Base-Base interactions energy: -36.817 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.292 local terms energy: -63.900475 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: 0.592 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -351.703028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.703028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.703028 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.208 local terms energy: -115.843886 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.381 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -356.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.846225 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -101.345 Base-Backbone interact. energy: 0.819 local terms energy: -118.384556 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -334.939258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.939258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.939258 (E_RNA) where: Base-Base interactions energy: -225.604 where: short stacking energy: -99.053 Base-Backbone interact. energy: 1.969 local terms energy: -111.304416 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -328.051535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.051535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.051535 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.119 local terms energy: -101.814727 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -322.787206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.787206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.787206 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.076 local terms energy: -107.761890 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -324.637840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.637840 (E_RNA) where: Base-Base interactions energy: -224.543 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.137 local terms energy: -99.957540 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -265.249056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.249056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.249056 (E_RNA) where: Base-Base interactions energy: -167.059 where: short stacking energy: -85.136 Base-Backbone interact. energy: 0.152 local terms energy: -98.342114 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -250.500865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500865 (E_RNA) where: Base-Base interactions energy: -166.403 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.762 local terms energy: -83.335504 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -122.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.505337 (E_RNA) where: Base-Base interactions energy: -50.532 where: short stacking energy: -39.493 Base-Backbone interact. energy: 1.191 local terms energy: -73.164783 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -117.740242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.740242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.740242 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.196 local terms energy: -69.389418 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -354.772515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772515 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.108 local terms energy: -118.441199 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -28.075 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -371.252433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.252433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252433 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -103.833 Base-Backbone interact. energy: -0.688 local terms energy: -112.692185 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -324.163554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.163554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.163554 (E_RNA) where: Base-Base interactions energy: -219.619 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.206 local terms energy: -104.337853 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -23.585 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -328.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.259335 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.117 local terms energy: -112.980597 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.732 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -322.705730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705730 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.584 local terms energy: -99.748329 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -339.055635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055635 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.164 local terms energy: -97.253383 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -261.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.076052 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.166 local terms energy: -77.261863 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -258.550706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.550706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.550706 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -73.007 Base-Backbone interact. energy: 1.225 local terms energy: -79.955415 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -128.376199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.376199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.376199 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.954 local terms energy: -62.525769 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -114.856611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.856611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856611 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -38.157 Base-Backbone interact. energy: -0.232 local terms energy: -76.467459 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -0.193 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -368.577484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.577484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577484 (E_RNA) where: Base-Base interactions energy: -259.493 where: short stacking energy: -99.455 Base-Backbone interact. energy: -1.417 local terms energy: -107.667365 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -340.727938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.727938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.727938 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.097 local terms energy: -114.500548 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -342.495458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.495458 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -110.513 Base-Backbone interact. energy: -0.617 local terms energy: -107.906273 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -19.113 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -308.442862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442862 (E_RNA) where: Base-Base interactions energy: -202.383 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.788 local terms energy: -105.271832 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -20.699 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -345.357403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.357403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.357403 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.161 local terms energy: -97.675491 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -332.415196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.415196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.415196 (E_RNA) where: Base-Base interactions energy: -225.593 where: short stacking energy: -96.472 Base-Backbone interact. energy: 0.259 local terms energy: -107.081751 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.688 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -272.890662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.890662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890662 (E_RNA) where: Base-Base interactions energy: -192.955 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.083 local terms energy: -79.852376 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -246.429692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.429692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.429692 (E_RNA) where: Base-Base interactions energy: -159.074 where: short stacking energy: -68.622 Base-Backbone interact. energy: 2.191 local terms energy: -89.547286 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -157.254219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.254219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.254219 (E_RNA) where: Base-Base interactions energy: -82.363 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.338 local terms energy: -74.553247 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.901 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -130.550540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.550540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.550540 (E_RNA) where: Base-Base interactions energy: -66.116 where: short stacking energy: -50.508 Base-Backbone interact. energy: 2.257 local terms energy: -66.692216 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -3.671 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -366.249088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.249088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249088 (E_RNA) where: Base-Base interactions energy: -248.597 where: short stacking energy: -100.288 Base-Backbone interact. energy: -0.094 local terms energy: -117.557993 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -352.674195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.674195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.674195 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -115.182 Base-Backbone interact. energy: 0.496 local terms energy: -117.598469 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.278 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -340.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823992 (E_RNA) where: Base-Base interactions energy: -229.890 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.244 local terms energy: -110.689893 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -357.918541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.918541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.918541 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -93.969 Base-Backbone interact. energy: -1.307 local terms energy: -106.993566 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -308.845288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.845288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.845288 (E_RNA) where: Base-Base interactions energy: -209.673 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.340 local terms energy: -98.832680 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -16.746 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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -322.761641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.761641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.761641 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -89.664 Base-Backbone interact. energy: -1.228 local terms energy: -117.183413 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -27.498 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: 143 Temperature: 1.200000 Total energy: -224.507104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.507104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507104 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -54.048 Base-Backbone interact. energy: -0.306 local terms energy: -85.138917 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -126.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.085077 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.539 local terms energy: -73.316088 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -243.285079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.285079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.285079 (E_RNA) where: Base-Base interactions energy: -155.953 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.715 local terms energy: -86.617180 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -114.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.792332 (E_RNA) where: Base-Base interactions energy: -46.276 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.117 local terms energy: -68.399967 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -372.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374549 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -101.655 Base-Backbone interact. energy: 0.135 local terms energy: -116.216740 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -354.300608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.300608 (E_RNA) where: Base-Base interactions energy: -231.469 where: short stacking energy: -107.253 Base-Backbone interact. energy: 1.083 local terms energy: -123.914659 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -355.673147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673147 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.036 local terms energy: -110.411240 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -13.823 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -330.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.685018 (E_RNA) where: Base-Base interactions energy: -223.038 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.016 local terms energy: -107.630726 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -325.062246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.062246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.062246 (E_RNA) where: Base-Base interactions energy: -220.512 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.076 local terms energy: -104.474094 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -322.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.656125 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -88.716 Base-Backbone interact. energy: -1.024 local terms energy: -100.922900 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -279.542905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.542905 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.017 local terms energy: -90.511760 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -137.337943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.337943 (E_RNA) where: Base-Base interactions energy: -58.237 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.083 local terms energy: -79.018002 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -215.963996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.963996 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.778 local terms energy: -78.136002 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -111.842065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842065 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -25.125 Base-Backbone interact. energy: 0.037 local terms energy: -69.283431 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -368.339724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.339724 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.564 local terms energy: -111.615644 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -383.642851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.642851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.642851 (E_RNA) where: Base-Base interactions energy: -267.672 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.008 local terms energy: -115.962798 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -343.324088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.324088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.324088 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -106.887 Base-Backbone interact. energy: -0.027 local terms energy: -113.864049 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -30.777 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -336.636033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636033 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.166 local terms energy: -109.009906 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -317.781900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.781900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.781900 (E_RNA) where: Base-Base interactions energy: -219.442 where: short stacking energy: -101.668 Base-Backbone interact. energy: -2.902 local terms energy: -95.437130 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -24.422 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: 145 Temperature: 1.150000 Total energy: -318.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200384 (E_RNA) where: Base-Base interactions energy: -218.045 where: short stacking energy: -100.428 Base-Backbone interact. energy: -0.052 local terms energy: -100.102943 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -13.384 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -253.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.880874 (E_RNA) where: Base-Base interactions energy: -163.445 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.217 local terms energy: -90.218583 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -213.838065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.838065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838065 (E_RNA) where: Base-Base interactions energy: -132.013 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.487 local terms energy: -81.337850 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -16.598 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -122.666237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.666237 (E_RNA) where: Base-Base interactions energy: -49.275 where: short stacking energy: -41.606 Base-Backbone interact. energy: 0.098 local terms energy: -73.488991 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -110.878838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.878838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.878838 (E_RNA) where: Base-Base interactions energy: -45.519 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.272 local terms energy: -65.087886 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -391.353998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353998 (E_RNA) where: Base-Base interactions energy: -265.450 where: short stacking energy: -104.955 Base-Backbone interact. energy: 0.196 local terms energy: -126.100037 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -366.975971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.975971 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -106.490 Base-Backbone interact. energy: 1.166 local terms energy: -108.238287 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -343.069095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.069095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.069095 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -107.336 Base-Backbone interact. energy: 0.344 local terms energy: -115.420349 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -337.467092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467092 (E_RNA) where: Base-Base interactions energy: -226.339 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.333 local terms energy: -110.794611 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -332.951734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.951734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.951734 (E_RNA) where: Base-Base interactions energy: -228.503 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.019 local terms energy: -104.429603 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -304.350529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.350529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.350529 (E_RNA) where: Base-Base interactions energy: -214.456 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.049 local terms energy: -89.846000 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -241.288218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288218 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.238 local terms energy: -89.008171 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -235.218555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.218555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.218555 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.210 local terms energy: -76.306662 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -11.732 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: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -112.261015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.261015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.261015 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -37.077 Base-Backbone interact. energy: -0.171 local terms energy: -73.639116 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -111.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.785479 (E_RNA) where: Base-Base interactions energy: -51.687 where: short stacking energy: -51.687 Base-Backbone interact. energy: -0.086 local terms energy: -60.011746 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -382.496237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496237 (E_RNA) where: Base-Base interactions energy: -261.414 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.861 local terms energy: -120.221468 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -350.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.804730 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.656 local terms energy: -116.066167 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -360.303444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303444 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -99.060 Base-Backbone interact. energy: -1.267 local terms energy: -116.103539 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -338.896236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.896236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896236 (E_RNA) where: Base-Base interactions energy: -226.669 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.248 local terms energy: -111.979133 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -328.662192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.662192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.662192 (E_RNA) where: Base-Base interactions energy: -214.853 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.083 local terms energy: -113.726551 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.031 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -302.417347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417347 (E_RNA) where: Base-Base interactions energy: -206.612 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.959 local terms energy: -94.846421 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -17.799 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: 147 Temperature: 1.200000 Total energy: -208.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.845419 (E_RNA) where: Base-Base interactions energy: -121.767 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.307 local terms energy: -86.772167 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -126.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.850573 (E_RNA) where: Base-Base interactions energy: -49.443 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.299 local terms energy: -77.108735 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.871 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -176.359589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359589 (E_RNA) where: Base-Base interactions energy: -100.173 where: short stacking energy: -60.599 Base-Backbone interact. energy: 2.490 local terms energy: -78.676325 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -10.923 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -119.251983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251983 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -43.159 Base-Backbone interact. energy: 1.178 local terms energy: -76.758500 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -381.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453338 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.256 local terms energy: -112.614222 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -347.864381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864381 (E_RNA) where: Base-Base interactions energy: -226.641 where: short stacking energy: -104.771 Base-Backbone interact. energy: -2.848 local terms energy: -118.375443 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -347.160271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.160271 (E_RNA) where: Base-Base interactions energy: -234.545 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.342 local terms energy: -112.273037 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -330.974011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974011 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.238 local terms energy: -107.732274 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -334.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.664963 (E_RNA) where: Base-Base interactions energy: -226.963 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.216 local terms energy: -107.486670 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -316.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.295590 (E_RNA) where: Base-Base interactions energy: -212.580 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.628 local terms energy: -103.087494 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -20.495 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -215.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.830506 (E_RNA) where: Base-Base interactions energy: -132.868 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.129 local terms energy: -82.832668 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -149.762304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.762304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.762304 (E_RNA) where: Base-Base interactions energy: -73.616 where: short stacking energy: -50.531 Base-Backbone interact. energy: 3.075 local terms energy: -79.220631 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -127.301277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.301277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.301277 (E_RNA) where: Base-Base interactions energy: -53.297 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.054 local terms energy: -73.950841 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -160.735733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.735733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.735733 (E_RNA) where: Base-Base interactions energy: -100.194 where: short stacking energy: -60.610 Base-Backbone interact. energy: 0.563 local terms energy: -61.104415 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -382.237514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.237514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.237514 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.190 local terms energy: -118.102973 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.023 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -348.337698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337698 (E_RNA) where: Base-Base interactions energy: -240.850 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.560 local terms energy: -106.927681 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -345.553209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.553209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.553209 (E_RNA) where: Base-Base interactions energy: -246.044 where: short stacking energy: -107.387 Base-Backbone interact. energy: 0.919 local terms energy: -100.427769 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -326.150882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.150882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.150882 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.744 local terms energy: -100.624609 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -323.635256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.635256 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.071 local terms energy: -105.109596 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -305.995990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.995990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.995990 (E_RNA) where: Base-Base interactions energy: -201.712 where: short stacking energy: -85.850 Base-Backbone interact. energy: -0.108 local terms energy: -104.175867 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -217.420180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.420180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.420180 (E_RNA) where: Base-Base interactions energy: -129.523 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.872 local terms energy: -87.025926 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -152.325387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.325387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325387 (E_RNA) where: Base-Base interactions energy: -86.152 where: short stacking energy: -50.503 Base-Backbone interact. energy: -0.141 local terms energy: -66.032108 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -119.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.378351 (E_RNA) where: Base-Base interactions energy: -38.883 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.449 local terms energy: -80.045795 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -161.374800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.374800 (E_RNA) where: Base-Base interactions energy: -94.585 where: short stacking energy: -55.479 Base-Backbone interact. energy: -0.427 local terms energy: -66.362921 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -0.749 tors. eta vs tors. theta energy: -7.922 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -382.502166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.502166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.502166 (E_RNA) where: Base-Base interactions energy: -275.273 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.190 local terms energy: -107.039024 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -355.621762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.621762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.621762 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.381 local terms energy: -114.077269 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -341.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623603 (E_RNA) where: Base-Base interactions energy: -229.406 where: short stacking energy: -102.339 Base-Backbone interact. energy: -2.621 local terms energy: -109.596436 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -337.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.103384 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -102.448 Base-Backbone interact. energy: -0.092 local terms energy: -109.878094 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.192 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -326.933667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.933667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.933667 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.315 local terms energy: -105.685094 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -309.591598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.591598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.591598 (E_RNA) where: Base-Base interactions energy: -216.976 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.189 local terms energy: -92.426317 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.557 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -147.475420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.475420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.475420 (E_RNA) where: Base-Base interactions energy: -72.080 where: short stacking energy: -43.823 Base-Backbone interact. energy: 0.088 local terms energy: -75.482926 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -3.010 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -202.038785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.038785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.038785 (E_RNA) where: Base-Base interactions energy: -125.763 where: short stacking energy: -56.423 Base-Backbone interact. energy: 0.642 local terms energy: -76.918026 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -176.913030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.913030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.913030 (E_RNA) where: Base-Base interactions energy: -98.234 where: short stacking energy: -54.657 Base-Backbone interact. energy: 0.167 local terms energy: -78.846699 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -109.306774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.306774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.306774 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -36.372 Base-Backbone interact. energy: -0.584 local terms energy: -60.423860 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -396.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112822 (E_RNA) where: Base-Base interactions energy: -272.740 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.346 local terms energy: -123.026836 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -363.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.693644 (E_RNA) where: Base-Base interactions energy: -250.596 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.000 local terms energy: -113.097137 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -349.847204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847204 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -106.567 Base-Backbone interact. energy: 0.986 local terms energy: -118.996692 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -327.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.749606 (E_RNA) where: Base-Base interactions energy: -222.882 where: short stacking energy: -103.421 Base-Backbone interact. energy: -0.175 local terms energy: -104.692955 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -22.815 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -329.090272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090272 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.287 local terms energy: -99.633945 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -19.858 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -304.917326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.917326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.917326 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.631 local terms energy: -102.877217 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -141.140357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.140357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.140357 (E_RNA) where: Base-Base interactions energy: -55.989 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.275 local terms energy: -84.876848 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -7.399 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -237.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.826054 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -68.926 Base-Backbone interact. energy: 0.240 local terms energy: -95.143526 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -156.538829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.538829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.538829 (E_RNA) where: Base-Base interactions energy: -82.347 where: short stacking energy: -47.234 Base-Backbone interact. energy: 0.702 local terms energy: -74.894346 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -119.250579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.250579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.250579 (E_RNA) where: Base-Base interactions energy: -52.756 where: short stacking energy: -41.413 Base-Backbone interact. energy: -0.112 local terms energy: -66.382908 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -389.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882258 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.381 local terms energy: -115.835466 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -353.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280443 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.282 local terms energy: -105.840355 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.610 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -337.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107507 (E_RNA) where: Base-Base interactions energy: -231.822 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.359 local terms energy: -104.926410 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -340.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.389748 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.103 local terms energy: -107.503975 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -28.691 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -337.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.798983 (E_RNA) where: Base-Base interactions energy: -225.014 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.165 local terms energy: -112.619330 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -27.616 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -311.466188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466188 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -80.344 Base-Backbone interact. energy: -1.270 local terms energy: -104.092558 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -19.983 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -263.864639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.864639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.864639 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -76.907 Base-Backbone interact. energy: -1.195 local terms energy: -102.799597 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -132.788068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.788068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.788068 (E_RNA) where: Base-Base interactions energy: -62.910 where: short stacking energy: -44.086 Base-Backbone interact. energy: -0.355 local terms energy: -69.522849 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -3.883 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -129.852362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.852362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.852362 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.037 local terms energy: -76.592125 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -106.710133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710133 (E_RNA) where: Base-Base interactions energy: -44.185 where: short stacking energy: -42.081 Base-Backbone interact. energy: 0.126 local terms energy: -62.650454 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -377.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651466 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.176 local terms energy: -113.845786 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -350.228839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.228839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228839 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.226 local terms energy: -106.640982 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -314.171612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.171612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.171612 (E_RNA) where: Base-Base interactions energy: -207.185 where: short stacking energy: -81.111 Base-Backbone interact. energy: -0.144 local terms energy: -106.842040 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -19.420 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -331.153185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.153185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.153185 (E_RNA) where: Base-Base interactions energy: -222.943 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.225 local terms energy: -107.985862 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -10.966 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -331.384112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.384112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.384112 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.004 local terms energy: -102.875711 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -321.125675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.125675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.125675 (E_RNA) where: Base-Base interactions energy: -221.884 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.112 local terms energy: -99.129621 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -259.067995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.067995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.067995 (E_RNA) where: Base-Base interactions energy: -162.620 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.181 local terms energy: -96.266727 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -127.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.838148 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -46.883 Base-Backbone interact. energy: 0.319 local terms energy: -68.360081 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -7.706 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: 153 Temperature: 1.300000 Total energy: -120.489145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.489145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.489145 (E_RNA) where: Base-Base interactions energy: -47.965 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.667 local terms energy: -71.857497 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -1.118 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -123.220611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.220611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.220611 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -25.387 Base-Backbone interact. energy: -0.444 local terms energy: -70.325562 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -390.737064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.737064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737064 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.803 local terms energy: -124.023164 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -355.838032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.838032 (E_RNA) where: Base-Base interactions energy: -246.770 where: short stacking energy: -97.566 Base-Backbone interact. energy: -0.152 local terms energy: -108.916117 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -328.657778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.657778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.657778 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.012 local terms energy: -108.599023 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -324.780902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.780902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.780902 (E_RNA) where: Base-Base interactions energy: -224.455 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.897 local terms energy: -99.428590 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -16.131 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -327.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.177750 (E_RNA) where: Base-Base interactions energy: -232.163 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.580 local terms energy: -94.434704 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -326.139524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.139524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.139524 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.759 local terms energy: -110.124287 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -14.595 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -255.812430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.812430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.812430 (E_RNA) where: Base-Base interactions energy: -164.759 where: short stacking energy: -76.431 Base-Backbone interact. energy: -0.113 local terms energy: -90.940011 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -187.674613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.674613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.674613 (E_RNA) where: Base-Base interactions energy: -107.014 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.153 local terms energy: -80.507951 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -150.430316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.430316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430316 (E_RNA) where: Base-Base interactions energy: -82.470 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.242 local terms energy: -67.718324 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -108.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.982623 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -44.184 Base-Backbone interact. energy: 0.765 local terms energy: -61.855512 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -382.858348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.858348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.858348 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -110.986 Base-Backbone interact. energy: 0.214 local terms energy: -119.019853 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -348.541679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.541679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.541679 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.395 local terms energy: -111.220772 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -342.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.114253 (E_RNA) where: Base-Base interactions energy: -227.590 where: short stacking energy: -99.183 Base-Backbone interact. energy: -0.148 local terms energy: -114.376841 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -336.974692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.974692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.974692 (E_RNA) where: Base-Base interactions energy: -218.125 where: short stacking energy: -101.594 Base-Backbone interact. energy: -0.655 local terms energy: -118.194212 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -327.841190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841190 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.011 local terms energy: -99.132421 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -312.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986622 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -89.884 Base-Backbone interact. energy: -1.932 local terms energy: -100.917109 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -264.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.556810 (E_RNA) where: Base-Base interactions energy: -168.948 where: short stacking energy: -86.273 Base-Backbone interact. energy: -1.133 local terms energy: -94.475895 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -186.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.562161 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -50.286 Base-Backbone interact. energy: -0.107 local terms energy: -100.234327 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -144.898815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.898815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.898815 (E_RNA) where: Base-Base interactions energy: -72.181 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.784 local terms energy: -71.933653 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -112.132526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.132526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.132526 (E_RNA) where: Base-Base interactions energy: -46.410 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.095 local terms energy: -65.627243 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -380.190773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190773 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -105.972 Base-Backbone interact. energy: -0.163 local terms energy: -115.051595 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -33.470 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -348.855232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.855232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.855232 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.192 local terms energy: -110.941974 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -344.683976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.683976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.683976 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -103.145 Base-Backbone interact. energy: 0.102 local terms energy: -114.452397 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.962 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -337.266075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.266075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.266075 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.252 local terms energy: -111.830732 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -18.565 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -306.918424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.918424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.918424 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -85.326 Base-Backbone interact. energy: -0.637 local terms energy: -102.156668 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -314.246606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.246606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.246606 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.179 local terms energy: -93.995374 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -281.581522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.581522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.581522 (E_RNA) where: Base-Base interactions energy: -182.603 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.110 local terms energy: -98.868347 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -201.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.750410 (E_RNA) where: Base-Base interactions energy: -116.098 where: short stacking energy: -78.290 Base-Backbone interact. energy: -1.311 local terms energy: -84.341096 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -124.437501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.437501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.437501 (E_RNA) where: Base-Base interactions energy: -57.715 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.269 local terms energy: -66.453045 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -123.933641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.933641 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.462 local terms energy: -76.640647 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -7.255 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: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -376.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.352715 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.861 local terms energy: -118.313198 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -367.134888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.134888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.134888 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -120.871 Base-Backbone interact. energy: -1.731 local terms energy: -121.876859 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -364.302851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.302851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302851 (E_RNA) where: Base-Base interactions energy: -253.132 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.044 local terms energy: -111.126180 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.442 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -334.655211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.655211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.655211 (E_RNA) where: Base-Base interactions energy: -231.039 where: short stacking energy: -102.004 Base-Backbone interact. energy: -0.133 local terms energy: -103.483966 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -313.150519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.150519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.150519 (E_RNA) where: Base-Base interactions energy: -213.449 where: short stacking energy: -96.820 Base-Backbone interact. energy: -1.262 local terms energy: -98.439748 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -304.971795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.971795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971795 (E_RNA) where: Base-Base interactions energy: -199.733 where: short stacking energy: -85.651 Base-Backbone interact. energy: 0.340 local terms energy: -105.578432 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -20.048 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -272.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770038 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -78.053 Base-Backbone interact. energy: -0.613 local terms energy: -87.728552 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -188.963542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.963542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963542 (E_RNA) where: Base-Base interactions energy: -102.300 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.315 local terms energy: -86.348531 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -146.263891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.263891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.263891 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -45.588 Base-Backbone interact. energy: 1.969 local terms energy: -66.435678 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -162.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.388306 (E_RNA) where: Base-Base interactions energy: -93.807 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.185 local terms energy: -68.396336 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -370.941833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941833 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.777 local terms energy: -118.872845 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -34.105 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -341.641225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.641225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641225 (E_RNA) where: Base-Base interactions energy: -228.954 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.257 local terms energy: -112.430709 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -357.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.333004 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.166 local terms energy: -106.994082 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -342.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.862584 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.095 local terms energy: -105.715581 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -26.199 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -340.253796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.253796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.253796 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.652 local terms energy: -112.492213 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -313.001827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.001827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.001827 (E_RNA) where: Base-Base interactions energy: -212.238 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.148 local terms energy: -100.615829 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -255.537519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.537519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.537519 (E_RNA) where: Base-Base interactions energy: -161.081 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.921 local terms energy: -93.535442 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -185.699629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.699629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.699629 (E_RNA) where: Base-Base interactions energy: -104.618 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.168 local terms energy: -80.913395 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -174.300158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.300158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.300158 (E_RNA) where: Base-Base interactions energy: -95.817 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.575 local terms energy: -77.907817 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -8.414 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -110.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.964335 (E_RNA) where: Base-Base interactions energy: -41.564 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.878 local terms energy: -68.521998 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -368.462623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.462623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.462623 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.196 local terms energy: -116.139000 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -353.012455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.012455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.012455 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -93.567 Base-Backbone interact. energy: 0.005 local terms energy: -113.091069 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.316 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -332.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.144044 (E_RNA) where: Base-Base interactions energy: -222.783 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.112 local terms energy: -109.249229 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -331.859524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.859524 (E_RNA) where: Base-Base interactions energy: -227.738 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.837 local terms energy: -103.284566 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -332.095709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095709 (E_RNA) where: Base-Base interactions energy: -228.828 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.338 local terms energy: -102.930095 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.786 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -329.267362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.267362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.267362 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.117 local terms energy: -110.810738 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -255.876537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.876537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876537 (E_RNA) where: Base-Base interactions energy: -153.587 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.345 local terms energy: -101.944048 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -22.525 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -186.787092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.787092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.787092 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -51.856 Base-Backbone interact. energy: -0.281 local terms energy: -81.625097 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -164.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.355364 (E_RNA) where: Base-Base interactions energy: -84.894 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.938 local terms energy: -78.523669 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -114.905769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.905769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.905769 (E_RNA) where: Base-Base interactions energy: -49.528 where: short stacking energy: -38.172 Base-Backbone interact. energy: 2.274 local terms energy: -67.652535 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: 1.531 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -372.072892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.072892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072892 (E_RNA) where: Base-Base interactions energy: -254.149 where: short stacking energy: -102.891 Base-Backbone interact. energy: -0.134 local terms energy: -117.789899 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -364.404303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.404303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.404303 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.156 local terms energy: -112.974632 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -344.137144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.137144 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.721 local terms energy: -111.467549 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -326.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.126319 (E_RNA) where: Base-Base interactions energy: -220.698 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.119 local terms energy: -105.309856 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -331.133900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133900 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -103.228 Base-Backbone interact. energy: -1.033 local terms energy: -99.525660 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -319.010836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.010836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.010836 (E_RNA) where: Base-Base interactions energy: -211.836 where: short stacking energy: -86.663 Base-Backbone interact. energy: -0.354 local terms energy: -106.821209 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -263.775018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.775018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.775018 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.581 local terms energy: -94.741670 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -185.161639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.161639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.161639 (E_RNA) where: Base-Base interactions energy: -100.377 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.095 local terms energy: -84.689401 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -172.786427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.786427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.786427 (E_RNA) where: Base-Base interactions energy: -92.394 where: short stacking energy: -51.221 Base-Backbone interact. energy: 0.252 local terms energy: -80.644635 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -109.485050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485050 (E_RNA) where: Base-Base interactions energy: -44.462 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.767 local terms energy: -64.256508 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -365.739484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.739484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.739484 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -99.354 Base-Backbone interact. energy: -1.049 local terms energy: -121.071611 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.422 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -354.820586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.820586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.820586 (E_RNA) where: Base-Base interactions energy: -239.652 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.506 local terms energy: -114.663112 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -349.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.512126 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.154 local terms energy: -107.724934 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -28.727 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: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -340.064637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.064637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064637 (E_RNA) where: Base-Base interactions energy: -235.167 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.197 local terms energy: -104.700411 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -338.768633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.768633 (E_RNA) where: Base-Base interactions energy: -228.894 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.029 local terms energy: -109.845967 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.200 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -333.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.982125 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.009 local terms energy: -107.004612 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -244.025826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025826 (E_RNA) where: Base-Base interactions energy: -150.645 where: short stacking energy: -76.354 Base-Backbone interact. energy: -0.217 local terms energy: -93.164400 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -176.615857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.615857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.615857 (E_RNA) where: Base-Base interactions energy: -97.173 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.251 local terms energy: -79.192471 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -169.287728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.287728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.287728 (E_RNA) where: Base-Base interactions energy: -97.767 where: short stacking energy: -57.620 Base-Backbone interact. energy: -0.216 local terms energy: -71.304671 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -113.996818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.996818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.996818 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -38.383 Base-Backbone interact. energy: 0.446 local terms energy: -66.249566 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -386.304482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.304482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.304482 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.263 local terms energy: -125.540090 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -343.900436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.900436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.900436 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -108.849 Base-Backbone interact. energy: 0.916 local terms energy: -103.746045 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -341.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897641 (E_RNA) where: Base-Base interactions energy: -229.646 where: short stacking energy: -102.171 Base-Backbone interact. energy: -0.245 local terms energy: -112.006154 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -30.524 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -366.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701287 (E_RNA) where: Base-Base interactions energy: -248.941 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.354 local terms energy: -117.406151 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -337.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046796 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.231 local terms energy: -111.931138 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.377 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -327.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915351 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -103.315 Base-Backbone interact. energy: 2.273 local terms energy: -107.806060 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.222 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -240.858146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.858146 (E_RNA) where: Base-Base interactions energy: -165.553 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.335 local terms energy: -74.970188 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -181.932881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.932881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.932881 (E_RNA) where: Base-Base interactions energy: -106.680 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.154 local terms energy: -75.098809 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -186.210906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.210906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.210906 (E_RNA) where: Base-Base interactions energy: -101.052 where: short stacking energy: -49.927 Base-Backbone interact. energy: -0.327 local terms energy: -84.831553 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -102.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519852 (E_RNA) where: Base-Base interactions energy: -53.943 where: short stacking energy: -33.450 Base-Backbone interact. energy: -0.811 local terms energy: -47.765391 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -382.211039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211039 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.188 local terms energy: -115.600209 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -349.082477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082477 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.007 local terms energy: -120.829599 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -351.816449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.816449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.816449 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -107.937 Base-Backbone interact. energy: 0.019 local terms energy: -117.557987 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -342.864974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.864974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864974 (E_RNA) where: Base-Base interactions energy: -245.181 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.116 local terms energy: -97.567495 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -336.154284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.154284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.154284 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.165 local terms energy: -112.306335 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -214.305776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.305776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.305776 (E_RNA) where: Base-Base interactions energy: -131.442 where: short stacking energy: -56.915 Base-Backbone interact. energy: -0.214 local terms energy: -82.649927 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -301.548580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.548580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.548580 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.129 local terms energy: -104.756706 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -159.312629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.312629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.312629 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -43.438 Base-Backbone interact. energy: -0.505 local terms energy: -75.231096 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -171.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.798098 (E_RNA) where: Base-Base interactions energy: -101.589 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.581 local terms energy: -69.628522 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -123.881946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.881946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.881946 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.514 local terms energy: -64.458434 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -384.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647097 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.289 local terms energy: -116.164549 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -355.530977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.530977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.530977 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.025 local terms energy: -116.980926 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -340.418759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.418759 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.557 local terms energy: -103.627775 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -339.299320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.299320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.299320 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -107.703 Base-Backbone interact. energy: 0.250 local terms energy: -111.938082 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -328.884672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884672 (E_RNA) where: Base-Base interactions energy: -213.028 where: short stacking energy: -102.288 Base-Backbone interact. energy: 0.133 local terms energy: -115.989069 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -226.642670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.642670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.642670 (E_RNA) where: Base-Base interactions energy: -138.413 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.740 local terms energy: -87.490097 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -14.925 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -308.591346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.591346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.591346 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.106 local terms energy: -103.330982 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -174.506111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.506111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.506111 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.012 local terms energy: -81.864753 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.145 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -116.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.136835 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -38.222 Base-Backbone interact. energy: -1.117 local terms energy: -76.146414 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -171.176460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.176460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.176460 (E_RNA) where: Base-Base interactions energy: -93.735 where: short stacking energy: -57.499 Base-Backbone interact. energy: 2.607 local terms energy: -80.048098 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -12.111 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -385.865042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865042 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.317 local terms energy: -114.037644 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -360.702306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.702306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.702306 (E_RNA) where: Base-Base interactions energy: -246.212 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.522 local terms energy: -113.968835 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -335.476405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.476405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476405 (E_RNA) where: Base-Base interactions energy: -227.731 where: short stacking energy: -109.214 Base-Backbone interact. energy: -0.434 local terms energy: -107.312245 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -26.504 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -336.608420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.608420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.608420 (E_RNA) where: Base-Base interactions energy: -230.833 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.129 local terms energy: -105.646894 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -322.069334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.069334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.069334 (E_RNA) where: Base-Base interactions energy: -217.202 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.157 local terms energy: -104.710149 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -325.185609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.185609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.185609 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.204 local terms energy: -99.001244 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -272.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.980814 (E_RNA) where: Base-Base interactions energy: -179.558 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.665 local terms energy: -92.757146 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -191.371042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.371042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371042 (E_RNA) where: Base-Base interactions energy: -103.743 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.148 local terms energy: -87.479598 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -152.056549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.056549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056549 (E_RNA) where: Base-Base interactions energy: -79.473 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.621 local terms energy: -71.962404 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -153.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.500237 (E_RNA) where: Base-Base interactions energy: -80.285 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.817 local terms energy: -72.397737 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -385.375974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375974 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -103.973 Base-Backbone interact. energy: 0.444 local terms energy: -122.637779 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.775 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -368.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978321 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -103.947 Base-Backbone interact. energy: -0.291 local terms energy: -110.785246 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -326.741695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.741695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.741695 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.604 local terms energy: -101.477090 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -333.351419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.351419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.351419 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.070 local terms energy: -108.780691 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -317.281755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.281755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.281755 (E_RNA) where: Base-Base interactions energy: -211.666 where: short stacking energy: -86.152 Base-Backbone interact. energy: 0.509 local terms energy: -106.124975 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -325.787234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787234 (E_RNA) where: Base-Base interactions energy: -214.020 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.104 local terms energy: -111.663796 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -22.103 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -269.092668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.092668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.092668 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.793 local terms energy: -94.700703 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.759 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -182.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.569602 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.262 local terms energy: -79.837794 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -123.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.573965 (E_RNA) where: Base-Base interactions energy: -47.245 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.233 local terms energy: -76.095736 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -131.572878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.572878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.572878 (E_RNA) where: Base-Base interactions energy: -61.962 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.653 local terms energy: -68.958342 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -1.369 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -380.600312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600312 (E_RNA) where: Base-Base interactions energy: -257.648 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.131 local terms energy: -122.820896 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.370 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: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -346.225145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.225145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225145 (E_RNA) where: Base-Base interactions energy: -235.463 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.198 local terms energy: -110.564475 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -358.075230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.075230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075230 (E_RNA) where: Base-Base interactions energy: -255.605 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.614 local terms energy: -101.855643 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -329.789400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.789400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.789400 (E_RNA) where: Base-Base interactions energy: -216.107 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.050 local terms energy: -113.632498 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -319.580876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.580876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.580876 (E_RNA) where: Base-Base interactions energy: -218.349 where: short stacking energy: -95.095 Base-Backbone interact. energy: 0.065 local terms energy: -101.296921 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -325.266869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266869 (E_RNA) where: Base-Base interactions energy: -220.728 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.179 local terms energy: -104.359992 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -29.255 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: 167 Temperature: 1.200000 Total energy: -246.417023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.417023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.417023 (E_RNA) where: Base-Base interactions energy: -149.606 where: short stacking energy: -80.706 Base-Backbone interact. energy: -1.323 local terms energy: -95.488290 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -23.276 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -138.523520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.523520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.523520 (E_RNA) where: Base-Base interactions energy: -59.500 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.215 local terms energy: -78.808496 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -0.373 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -127.494640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.494640 (E_RNA) where: Base-Base interactions energy: -58.705 where: short stacking energy: -56.938 Base-Backbone interact. energy: 0.062 local terms energy: -68.851435 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -116.645555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.645555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.645555 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.126 local terms energy: -65.484551 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -348.597835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.597835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.597835 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -111.365 Base-Backbone interact. energy: -1.331 local terms energy: -114.057404 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -16.060 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -386.271407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.271407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271407 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.851 local terms energy: -118.532724 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -32.334 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -355.777251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777251 (E_RNA) where: Base-Base interactions energy: -249.208 where: short stacking energy: -88.327 Base-Backbone interact. energy: -0.606 local terms energy: -105.962681 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -325.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.445571 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -99.616 Base-Backbone interact. energy: -0.060 local terms energy: -100.775361 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -24.357 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -312.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.463356 (E_RNA) where: Base-Base interactions energy: -206.981 where: short stacking energy: -90.684 Base-Backbone interact. energy: -0.130 local terms energy: -105.353172 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -311.461675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461675 (E_RNA) where: Base-Base interactions energy: -209.494 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.453 local terms energy: -101.514085 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -252.829154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.829154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.829154 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -77.195 Base-Backbone interact. energy: -1.078 local terms energy: -87.352037 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -14.819 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -136.470586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.470586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.470586 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.414 local terms energy: -73.767581 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -9.601 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: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -118.252636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.252636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.252636 (E_RNA) where: Base-Base interactions energy: -46.016 where: short stacking energy: -32.939 Base-Backbone interact. energy: -1.628 local terms energy: -70.608935 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: 1.596 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -136.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.841155 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.415 local terms energy: -68.688257 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -357.186405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.186405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.186405 (E_RNA) where: Base-Base interactions energy: -238.278 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.055 local terms energy: -118.853678 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -356.959188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.959188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.959188 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.396 local terms energy: -116.981532 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.922229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.922229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.922229 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.201 local terms energy: -127.630066 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -338.107101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.107101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.107101 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.713 local terms energy: -109.183407 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -338.802319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.802319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.802319 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.391 local terms energy: -107.588848 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -305.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747049 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.484 local terms energy: -92.348513 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -265.602551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.602551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.602551 (E_RNA) where: Base-Base interactions energy: -164.792 where: short stacking energy: -75.344 Base-Backbone interact. energy: 0.078 local terms energy: -100.888945 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -24.340 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -186.966915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.966915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.966915 (E_RNA) where: Base-Base interactions energy: -100.319 where: short stacking energy: -66.366 Base-Backbone interact. energy: 0.066 local terms energy: -86.713418 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -18.890 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -112.507588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.507588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.507588 (E_RNA) where: Base-Base interactions energy: -38.022 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.353 local terms energy: -74.132061 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -175.693745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.693745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.693745 (E_RNA) where: Base-Base interactions energy: -97.843 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.281 local terms energy: -77.569319 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -367.757411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.757411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.757411 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.454 local terms energy: -109.558179 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -26.306 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: 170 Temperature: 0.950000 Total energy: -341.679660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.679660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.679660 (E_RNA) where: Base-Base interactions energy: -225.753 where: short stacking energy: -101.646 Base-Backbone interact. energy: -1.199 local terms energy: -114.728064 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -381.681866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681866 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.166 local terms energy: -119.922301 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -30.668 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -333.809250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809250 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.226 local terms energy: -106.338448 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -314.089249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.089249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.089249 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -87.214 Base-Backbone interact. energy: 2.496 local terms energy: -99.034014 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -21.004 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: 170 Temperature: 1.150000 Total energy: -322.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.930754 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -100.981 Base-Backbone interact. energy: -0.300 local terms energy: -100.256310 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -295.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.641312 (E_RNA) where: Base-Base interactions energy: -195.919 where: short stacking energy: -100.868 Base-Backbone interact. energy: 0.667 local terms energy: -100.389950 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -148.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.984772 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -42.438 Base-Backbone interact. energy: -0.246 local terms energy: -82.479830 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -5.681 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: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -127.039824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.039824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.039824 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.996 local terms energy: -77.498237 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.444 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -119.305406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.305406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.305406 (E_RNA) where: Base-Base interactions energy: -49.777 where: short stacking energy: -17.247 Base-Backbone interact. energy: -0.404 local terms energy: -69.124079 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 3.453 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -367.986390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.986390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.986390 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.632 local terms energy: -116.865507 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -378.069622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.069622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.069622 (E_RNA) where: Base-Base interactions energy: -264.249 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.396 local terms energy: -113.424265 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -13.412 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -331.096132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.096132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.096132 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.742 local terms energy: -105.521665 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -330.048886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.048886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.048886 (E_RNA) where: Base-Base interactions energy: -230.371 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.846 local terms energy: -98.832400 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -17.387 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -311.491638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.491638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.491638 (E_RNA) where: Base-Base interactions energy: -211.141 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.761 local terms energy: -99.589665 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -294.553762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.553762 (E_RNA) where: Base-Base interactions energy: -191.753 where: short stacking energy: -99.371 Base-Backbone interact. energy: -1.282 local terms energy: -101.518616 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -302.275516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.275516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.275516 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.086 local terms energy: -81.879402 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -125.956261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.956261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.956261 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.105 local terms energy: -77.596125 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -112.952026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.952026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.952026 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -36.238 Base-Backbone interact. energy: 0.230 local terms energy: -74.928994 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -113.934734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.934734 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.619 local terms energy: -57.046321 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -2.835 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -380.972420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.972420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972420 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.176 local terms energy: -114.240716 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -361.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.604120 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.326 local terms energy: -113.437478 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -26.258 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -327.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979355 (E_RNA) where: Base-Base interactions energy: -220.021 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.208 local terms energy: -107.750309 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -317.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.779878 (E_RNA) where: Base-Base interactions energy: -214.558 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.283 local terms energy: -102.938696 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -325.139409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.139409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.139409 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.190 local terms energy: -104.931981 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -276.867012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.867012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.867012 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -85.292 Base-Backbone interact. energy: -1.288 local terms energy: -92.243242 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -261.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.497287 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -70.692 Base-Backbone interact. energy: 1.952 local terms energy: -91.541944 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -14.876 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: 172 Temperature: 1.250000 Total energy: -135.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.363746 (E_RNA) where: Base-Base interactions energy: -54.766 where: short stacking energy: -54.766 Base-Backbone interact. energy: -0.345 local terms energy: -80.252751 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -121.118434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.118434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.118434 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.245 local terms energy: -64.517804 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -128.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.222244 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -42.513 Base-Backbone interact. energy: -0.140 local terms energy: -82.382785 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -383.542712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.542712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.542712 (E_RNA) where: Base-Base interactions energy: -263.294 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.542 local terms energy: -119.706170 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -29.351 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: 173 Temperature: 0.950000 Total energy: -360.565784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.565784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565784 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.111 local terms energy: -108.110767 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -332.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.473733 (E_RNA) where: Base-Base interactions energy: -228.734 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.303 local terms energy: -103.436907 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -354.677777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.677777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.677777 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -105.003 Base-Backbone interact. energy: -0.903 local terms energy: -115.618857 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -323.670498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670498 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -85.872 Base-Backbone interact. energy: -0.219 local terms energy: -105.270651 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -283.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.708502 (E_RNA) where: Base-Base interactions energy: -181.233 where: short stacking energy: -88.216 Base-Backbone interact. energy: -1.467 local terms energy: -101.008811 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.898 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -295.109340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.109340 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.124 local terms energy: -98.962255 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -119.419956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.419956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.419956 (E_RNA) where: Base-Base interactions energy: -45.822 where: short stacking energy: -39.429 Base-Backbone interact. energy: 0.463 local terms energy: -74.061481 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -4.775 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -119.226578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.226578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.226578 (E_RNA) where: Base-Base interactions energy: -44.106 where: short stacking energy: -33.430 Base-Backbone interact. energy: -1.696 local terms energy: -73.423944 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -15.820 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: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -119.288252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288252 (E_RNA) where: Base-Base interactions energy: -50.196 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.929 local terms energy: -68.163585 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -379.959748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.959748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.959748 (E_RNA) where: Base-Base interactions energy: -261.394 where: short stacking energy: -107.259 Base-Backbone interact. energy: -0.397 local terms energy: -118.168658 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.157 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -368.306886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306886 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.175 local terms energy: -111.654633 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -336.916911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.916911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.916911 (E_RNA) where: Base-Base interactions energy: -228.691 where: short stacking energy: -100.116 Base-Backbone interact. energy: 0.740 local terms energy: -108.965504 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -335.817066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.817066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.817066 (E_RNA) where: Base-Base interactions energy: -232.448 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.158 local terms energy: -103.211228 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -334.348831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348831 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -101.933 Base-Backbone interact. energy: -0.468 local terms energy: -107.585020 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.020 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: 174 Temperature: 1.150000 Total energy: -304.403195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.403195 (E_RNA) where: Base-Base interactions energy: -192.191 where: short stacking energy: -100.554 Base-Backbone interact. energy: -1.015 local terms energy: -111.197708 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -318.806803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.806803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.806803 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -92.896 Base-Backbone interact. energy: 1.198 local terms energy: -98.793620 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -130.371804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.371804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.371804 (E_RNA) where: Base-Base interactions energy: -56.056 where: short stacking energy: -46.868 Base-Backbone interact. energy: 2.323 local terms energy: -76.638072 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -4.844 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: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -125.401411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.401411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.401411 (E_RNA) where: Base-Base interactions energy: -51.916 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.640 local terms energy: -72.845217 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -9.049 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -141.401103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.401103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.401103 (E_RNA) where: Base-Base interactions energy: -76.674 where: short stacking energy: -28.495 Base-Backbone interact. energy: 0.099 local terms energy: -64.825569 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -372.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.851805 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -104.581 Base-Backbone interact. energy: -0.786 local terms energy: -116.100520 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -28.245 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -356.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.529967 (E_RNA) where: Base-Base interactions energy: -248.498 where: short stacking energy: -103.599 Base-Backbone interact. energy: 0.325 local terms energy: -108.356851 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -352.637310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.637310 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.575 local terms energy: -111.621788 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -16.923 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -335.349757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.349757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.349757 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.391 local terms energy: -116.347842 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -325.695087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.695087 (E_RNA) where: Base-Base interactions energy: -223.073 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.181 local terms energy: -102.441356 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -336.007375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.007375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.007375 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.141 local terms energy: -111.551417 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.115 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -264.248731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.248731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.248731 (E_RNA) where: Base-Base interactions energy: -175.064 where: short stacking energy: -83.354 Base-Backbone interact. energy: -2.657 local terms energy: -86.527312 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -129.909734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.909734 (E_RNA) where: Base-Base interactions energy: -52.366 where: short stacking energy: -34.241 Base-Backbone interact. energy: -0.191 local terms energy: -77.352475 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -117.398428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.398428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.398428 (E_RNA) where: Base-Base interactions energy: -45.377 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.116 local terms energy: -71.905045 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -9.640 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -147.076469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.076469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.076469 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -34.305 Base-Backbone interact. energy: 0.379 local terms energy: -61.949127 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: 1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -362.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.872543 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.140 local terms energy: -114.579906 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -388.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.457028 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.774 local terms energy: -119.963203 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -336.180506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.180506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.180506 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.091 local terms energy: -111.334307 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -341.008942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008942 (E_RNA) where: Base-Base interactions energy: -224.673 where: short stacking energy: -106.105 Base-Backbone interact. energy: -2.571 local terms energy: -113.764534 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -20.363 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: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -326.363681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.363681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.363681 (E_RNA) where: Base-Base interactions energy: -219.891 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.046 local terms energy: -106.426936 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -323.306463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.306463 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -95.359 Base-Backbone interact. energy: -0.803 local terms energy: -98.880628 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -260.392261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.392261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392261 (E_RNA) where: Base-Base interactions energy: -167.339 where: short stacking energy: -81.863 Base-Backbone interact. energy: -0.777 local terms energy: -92.276292 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -171.285856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.285856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.285856 (E_RNA) where: Base-Base interactions energy: -86.407 where: short stacking energy: -53.888 Base-Backbone interact. energy: -0.425 local terms energy: -84.453750 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -152.054411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.054411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.054411 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -52.953 Base-Backbone interact. energy: 1.294 local terms energy: -76.585014 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -5.994 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -105.856897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.856897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.856897 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.334 local terms energy: -73.731669 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -369.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.808117 (E_RNA) where: Base-Base interactions energy: -260.306 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.843 local terms energy: -108.659249 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -375.628631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.628631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.628631 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.457 local terms energy: -114.320777 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -335.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.166500 (E_RNA) where: Base-Base interactions energy: -224.705 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.785 local terms energy: -109.676581 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -333.837892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837892 (E_RNA) where: Base-Base interactions energy: -226.637 where: short stacking energy: -88.079 Base-Backbone interact. energy: 0.715 local terms energy: -107.916840 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -330.265853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.265853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265853 (E_RNA) where: Base-Base interactions energy: -218.362 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.217 local terms energy: -111.686735 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -23.367 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -305.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332464 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -92.839 Base-Backbone interact. energy: -0.032 local terms energy: -99.676669 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -250.218685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.218685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.218685 (E_RNA) where: Base-Base interactions energy: -167.435 where: short stacking energy: -70.330 Base-Backbone interact. energy: -1.767 local terms energy: -81.016236 where: bonds (distance) C4'-P energy: -8.960 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -170.636443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.636443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.636443 (E_RNA) where: Base-Base interactions energy: -84.010 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.183 local terms energy: -86.443055 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -166.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807668 (E_RNA) where: Base-Base interactions energy: -85.250 where: short stacking energy: -45.972 Base-Backbone interact. energy: -2.839 local terms energy: -78.718767 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -3.995 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -113.630067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630067 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.359 local terms energy: -72.942414 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -374.003119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.003119 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.859 local terms energy: -112.421053 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -369.077589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.077589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.077589 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.903 local terms energy: -115.907390 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -329.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122464 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -95.224 Base-Backbone interact. energy: -0.481 local terms energy: -114.289516 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -22.953 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -335.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.768002 (E_RNA) where: Base-Base interactions energy: -227.060 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.439 local terms energy: -108.269868 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -323.526873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.526873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526873 (E_RNA) where: Base-Base interactions energy: -215.248 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.870 local terms energy: -107.409791 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -306.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.594431 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.034 local terms energy: -104.688748 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -238.166548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.166548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.166548 (E_RNA) where: Base-Base interactions energy: -156.251 where: short stacking energy: -64.066 Base-Backbone interact. energy: -0.075 local terms energy: -81.840782 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -14.421 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -165.324547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.324547 (E_RNA) where: Base-Base interactions energy: -86.974 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.296 local terms energy: -78.054637 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -3.460 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -172.792913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.792913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.792913 (E_RNA) where: Base-Base interactions energy: -91.591 where: short stacking energy: -38.888 Base-Backbone interact. energy: 4.179 local terms energy: -85.381418 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -108.120483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.120483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.120483 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -35.513 Base-Backbone interact. energy: 1.788 local terms energy: -51.446602 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: 4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -379.034306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034306 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.399 local terms energy: -117.650657 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -28.245 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -362.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.201152 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -97.619 Base-Backbone interact. energy: 0.507 local terms energy: -114.713176 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -342.065898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.065898 (E_RNA) where: Base-Base interactions energy: -234.661 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.324 local terms energy: -107.081262 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -337.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.815204 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -103.424 Base-Backbone interact. energy: 0.187 local terms energy: -109.763002 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -336.544891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544891 (E_RNA) where: Base-Base interactions energy: -228.381 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.121 local terms energy: -108.042957 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -298.877432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.877432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.877432 (E_RNA) where: Base-Base interactions energy: -201.732 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.607 local terms energy: -96.537695 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -237.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.551427 (E_RNA) where: Base-Base interactions energy: -153.405 where: short stacking energy: -68.439 Base-Backbone interact. energy: 0.317 local terms energy: -84.464149 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -219.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.321043 (E_RNA) where: Base-Base interactions energy: -128.501 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.174 local terms energy: -90.646109 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -123.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.662968 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.627 local terms energy: -74.386923 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -117.967660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.967660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.967660 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.355 local terms energy: -79.349337 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -377.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.530249 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.633 local terms energy: -119.878221 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -355.513516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.513516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.513516 (E_RNA) where: Base-Base interactions energy: -236.983 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.493 local terms energy: -118.037162 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.738 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -344.172726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.172726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.172726 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.262 local terms energy: -110.754256 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -325.763849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.763849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763849 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.047 local terms energy: -101.743432 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.017 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -339.969290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.969290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969290 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.193 local terms energy: -114.416022 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -311.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.572316 (E_RNA) where: Base-Base interactions energy: -212.201 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.448 local terms energy: -98.923165 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -233.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.815585 (E_RNA) where: Base-Base interactions energy: -141.390 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.307 local terms energy: -92.118679 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -232.585951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.585951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.585951 (E_RNA) where: Base-Base interactions energy: -147.600 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.879 local terms energy: -84.107737 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -131.868323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.868323 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -43.883 Base-Backbone interact. energy: 0.324 local terms energy: -79.925837 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -109.557239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.557239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.557239 (E_RNA) where: Base-Base interactions energy: -38.112 where: short stacking energy: -28.588 Base-Backbone interact. energy: 0.431 local terms energy: -71.876439 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -391.299976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299976 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.656 local terms energy: -119.094365 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -356.300326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.300326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.300326 (E_RNA) where: Base-Base interactions energy: -243.773 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.708 local terms energy: -111.818910 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -350.432857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.432857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.432857 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -109.125 Base-Backbone interact. energy: 0.803 local terms energy: -106.847522 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -30.326 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -339.312949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.312949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.312949 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.737 local terms energy: -108.012284 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -330.010089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.010089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.010089 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -101.378 Base-Backbone interact. energy: 2.083 local terms energy: -111.650338 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -329.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725228 (E_RNA) where: Base-Base interactions energy: -221.325 where: short stacking energy: -96.721 Base-Backbone interact. energy: -1.547 local terms energy: -106.852905 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -234.761723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761723 (E_RNA) where: Base-Base interactions energy: -144.081 where: short stacking energy: -69.991 Base-Backbone interact. energy: 0.334 local terms energy: -91.014490 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -18.766 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: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -234.580190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.580190 (E_RNA) where: Base-Base interactions energy: -151.751 where: short stacking energy: -67.860 Base-Backbone interact. energy: -1.780 local terms energy: -81.049756 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -124.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.725358 (E_RNA) where: Base-Base interactions energy: -57.440 where: short stacking energy: -38.432 Base-Backbone interact. energy: 0.519 local terms energy: -67.804233 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -110.366468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.366468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.366468 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -36.806 Base-Backbone interact. energy: 0.857 local terms energy: -74.260344 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -393.643505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.643505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643505 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.559 local terms energy: -118.589392 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -356.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.726663 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.157 local terms energy: -98.930848 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -349.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.551427 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -99.105 Base-Backbone interact. energy: -1.320 local terms energy: -110.008879 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -318.826478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.826478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.826478 (E_RNA) where: Base-Base interactions energy: -219.986 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.544 local terms energy: -98.296184 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -14.471 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -327.022760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.022760 (E_RNA) where: Base-Base interactions energy: -214.173 where: short stacking energy: -92.384 Base-Backbone interact. energy: 0.068 local terms energy: -112.917097 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -336.303917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.303917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.303917 (E_RNA) where: Base-Base interactions energy: -229.611 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.237 local terms energy: -106.455636 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -235.669656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.669656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.669656 (E_RNA) where: Base-Base interactions energy: -150.804 where: short stacking energy: -75.015 Base-Backbone interact. energy: -1.276 local terms energy: -83.589945 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -9.858 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: 182 Temperature: 1.250000 Total energy: -239.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.015350 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.085 local terms energy: -82.814759 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -124.690533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690533 (E_RNA) where: Base-Base interactions energy: -48.548 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.137 local terms energy: -76.005007 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.866 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -123.040264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040264 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -32.729 Base-Backbone interact. energy: -0.073 local terms energy: -55.048882 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -386.072734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072734 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.249 local terms energy: -118.257511 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -30.249 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -354.717701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.717701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.717701 (E_RNA) where: Base-Base interactions energy: -238.415 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.707 local terms energy: -115.595205 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -349.866807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.866807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.866807 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.270 local terms energy: -105.527443 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -337.929920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.929920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929920 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.039 local terms energy: -103.654449 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.739765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.739765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.739765 (E_RNA) where: Base-Base interactions energy: -218.142 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.072 local terms energy: -105.525207 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -334.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.275828 (E_RNA) where: Base-Base interactions energy: -225.099 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.009 local terms energy: -109.167974 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -31.181 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: 183 Temperature: 1.200000 Total energy: -211.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.344031 (E_RNA) where: Base-Base interactions energy: -133.912 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.289 local terms energy: -77.143400 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -187.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.646942 (E_RNA) where: Base-Base interactions energy: -104.625 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.297 local terms energy: -82.724688 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -13.046 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -135.536611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.536611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.536611 (E_RNA) where: Base-Base interactions energy: -80.223 where: short stacking energy: -41.496 Base-Backbone interact. energy: 0.249 local terms energy: -55.562969 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: 4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -107.348317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.348317 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -22.318 Base-Backbone interact. energy: -0.741 local terms energy: -60.710936 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -385.465570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465570 (E_RNA) where: Base-Base interactions energy: -261.358 where: short stacking energy: -98.642 Base-Backbone interact. energy: 1.423 local terms energy: -125.530543 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -350.182803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.182803 (E_RNA) where: Base-Base interactions energy: -230.941 where: short stacking energy: -107.501 Base-Backbone interact. energy: -0.073 local terms energy: -119.169361 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -343.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.733346 (E_RNA) where: Base-Base interactions energy: -225.854 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.089 local terms energy: -117.790434 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -31.446 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -348.337582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337582 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.320 local terms energy: -109.593505 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -350.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.320284 (E_RNA) where: Base-Base interactions energy: -230.356 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.247 local terms energy: -119.716965 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -31.350 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -303.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.984409 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.282 local terms energy: -84.519265 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -223.639549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.639549 (E_RNA) where: Base-Base interactions energy: -141.186 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.620 local terms energy: -81.833397 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -224.844099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.844099 (E_RNA) where: Base-Base interactions energy: -137.897 where: short stacking energy: -65.998 Base-Backbone interact. energy: -0.745 local terms energy: -86.201913 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -136.591986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.591986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.591986 (E_RNA) where: Base-Base interactions energy: -57.820 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.929 local terms energy: -77.843731 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -119.703367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.703367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.703367 (E_RNA) where: Base-Base interactions energy: -43.854 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.734 local terms energy: -75.115415 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -386.742725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742725 (E_RNA) where: Base-Base interactions energy: -265.300 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.215 local terms energy: -121.228129 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -340.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.530374 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.161 local terms energy: -118.905164 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -19.589 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -345.949787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.949787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.949787 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -104.375 Base-Backbone interact. energy: 0.345 local terms energy: -113.338346 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -341.720145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720145 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -108.002 Base-Backbone interact. energy: -0.007 local terms energy: -112.556121 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -336.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.459357 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -78.545 Base-Backbone interact. energy: -0.839 local terms energy: -107.554164 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -316.328412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.328412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.328412 (E_RNA) where: Base-Base interactions energy: -215.381 where: short stacking energy: -91.288 Base-Backbone interact. energy: 1.011 local terms energy: -101.958417 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -246.390495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.390495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.390495 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -64.001 Base-Backbone interact. energy: -0.562 local terms energy: -96.599550 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -20.857 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -242.643892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.643892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.643892 (E_RNA) where: Base-Base interactions energy: -160.922 where: short stacking energy: -66.910 Base-Backbone interact. energy: 0.667 local terms energy: -82.389021 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -119.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.874948 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -21.274 Base-Backbone interact. energy: -0.722 local terms energy: -85.875068 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -117.232146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.232146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232146 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -32.056 Base-Backbone interact. energy: 1.634 local terms energy: -76.652987 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -386.835483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.835483 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -112.419 Base-Backbone interact. energy: -0.285 local terms energy: -112.791342 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.918 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -342.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.379922 (E_RNA) where: Base-Base interactions energy: -231.213 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.725 local terms energy: -110.442167 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -355.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870676 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.369 local terms energy: -115.554185 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -342.540542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.540542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.540542 (E_RNA) where: Base-Base interactions energy: -238.762 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.621 local terms energy: -103.157644 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -346.334593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.334593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.334593 (E_RNA) where: Base-Base interactions energy: -238.702 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.716 local terms energy: -106.916786 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -327.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.108468 (E_RNA) where: Base-Base interactions energy: -220.547 where: short stacking energy: -93.959 Base-Backbone interact. energy: -0.356 local terms energy: -106.205725 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -207.449176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.449176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.449176 (E_RNA) where: Base-Base interactions energy: -135.059 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.383 local terms energy: -72.007618 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -238.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418437 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -62.193 Base-Backbone interact. energy: -1.715 local terms energy: -71.441764 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -118.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.463609 (E_RNA) where: Base-Base interactions energy: -56.425 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.142 local terms energy: -61.896798 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -107.146574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.146574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.146574 (E_RNA) where: Base-Base interactions energy: -43.549 where: short stacking energy: -37.593 Base-Backbone interact. energy: -1.459 local terms energy: -62.138563 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -388.283421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283421 (E_RNA) where: Base-Base interactions energy: -265.433 where: short stacking energy: -110.851 Base-Backbone interact. energy: 0.129 local terms energy: -122.980086 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -361.819342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.819342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.819342 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.072 local terms energy: -125.586201 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -35.575 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -352.473083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.473083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.473083 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.012 local terms energy: -117.755215 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -32.457 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -350.307388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.307388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.307388 (E_RNA) where: Base-Base interactions energy: -236.598 where: short stacking energy: -90.301 Base-Backbone interact. energy: -1.514 local terms energy: -112.194551 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -21.717 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -325.605265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.605265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.605265 (E_RNA) where: Base-Base interactions energy: -221.284 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.182 local terms energy: -104.139467 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -310.127203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.127203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127203 (E_RNA) where: Base-Base interactions energy: -212.345 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.083 local terms energy: -97.699544 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -206.419462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.419462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419462 (E_RNA) where: Base-Base interactions energy: -113.205 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.816 local terms energy: -92.398424 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -12.296 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -244.011418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.011418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.011418 (E_RNA) where: Base-Base interactions energy: -146.995 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.544 local terms energy: -96.472960 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -21.514 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -143.772962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.772962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.772962 (E_RNA) where: Base-Base interactions energy: -82.092 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.355 local terms energy: -61.326083 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -109.245894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.245894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.245894 (E_RNA) where: Base-Base interactions energy: -32.502 where: short stacking energy: -25.958 Base-Backbone interact. energy: 0.742 local terms energy: -77.485976 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -366.643716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.643716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.643716 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.204 local terms energy: -125.857246 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.014 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: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -386.201371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.201371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.201371 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -100.816 Base-Backbone interact. energy: -0.303 local terms energy: -122.623531 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -21.328 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -342.874706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.874706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.874706 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -102.936 Base-Backbone interact. energy: 0.509 local terms energy: -107.763645 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -10.752 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -340.928412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.928412 (E_RNA) where: Base-Base interactions energy: -236.455 where: short stacking energy: -92.758 Base-Backbone interact. energy: 0.349 local terms energy: -104.822630 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -325.785812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.785812 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.021 local terms energy: -101.257826 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -313.083387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.083387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.083387 (E_RNA) where: Base-Base interactions energy: -204.182 where: short stacking energy: -95.071 Base-Backbone interact. energy: -0.860 local terms energy: -108.041647 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -180.537474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.537474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.537474 (E_RNA) where: Base-Base interactions energy: -102.981 where: short stacking energy: -49.682 Base-Backbone interact. energy: 0.465 local terms energy: -78.021707 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -8.923 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: 188 Temperature: 1.250000 Total energy: -199.581714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.581714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.581714 (E_RNA) where: Base-Base interactions energy: -120.008 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.174 local terms energy: -79.400130 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -190.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.372164 (E_RNA) where: Base-Base interactions energy: -108.917 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.533 local terms energy: -80.922366 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.405 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -112.479254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.479254 (E_RNA) where: Base-Base interactions energy: -53.412 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.096 local terms energy: -58.971086 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -364.593105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.593105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.593105 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.123 local terms energy: -120.451523 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -32.098 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -339.222623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.222623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.222623 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.047 local terms energy: -105.735837 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.435 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -372.542335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.542335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.542335 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -107.917 Base-Backbone interact. energy: -0.178 local terms energy: -104.400465 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -322.168965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.168965 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -96.389 Base-Backbone interact. energy: 3.708 local terms energy: -101.212538 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -340.669997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669997 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.363 local terms energy: -100.607015 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -324.106694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.106694 (E_RNA) where: Base-Base interactions energy: -217.328 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.079 local terms energy: -106.700332 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -224.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.545775 (E_RNA) where: Base-Base interactions energy: -135.606 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.914 local terms energy: -88.025275 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -201.969142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.969142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.969142 (E_RNA) where: Base-Base interactions energy: -108.929 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.950 local terms energy: -92.090469 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -151.583671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.583671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.583671 (E_RNA) where: Base-Base interactions energy: -89.267 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.457 local terms energy: -61.860047 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -149.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.641818 (E_RNA) where: Base-Base interactions energy: -80.325 where: short stacking energy: -39.639 Base-Backbone interact. energy: 2.078 local terms energy: -71.393927 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -368.667569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.667569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.667569 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.293 local terms energy: -120.234927 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -16.753 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -343.933172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.933172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.933172 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.759 local terms energy: -106.936705 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.068665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068665 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.204 local terms energy: -114.922679 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -336.322177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.322177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.322177 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.002 local terms energy: -116.559263 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -30.427 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -327.277395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.277395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.277395 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -89.601 Base-Backbone interact. energy: -1.216 local terms energy: -97.766747 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -339.319876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.319876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.319876 (E_RNA) where: Base-Base interactions energy: -239.572 where: short stacking energy: -94.149 Base-Backbone interact. energy: -0.250 local terms energy: -99.498006 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -217.330065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.330065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.330065 (E_RNA) where: Base-Base interactions energy: -140.686 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.474 local terms energy: -76.170374 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -245.758240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.758240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.758240 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.219 local terms energy: -87.315514 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.537 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -176.486519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.486519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.486519 (E_RNA) where: Base-Base interactions energy: -94.955 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.184 local terms energy: -81.347783 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -9.912 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -105.058500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.058500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058500 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.238 local terms energy: -66.068751 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -354.768875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.768875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.768875 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.004 local terms energy: -112.840208 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -15.190 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -381.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703816 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.225 local terms energy: -111.896222 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.575 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -330.342647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.342647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.342647 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -99.642 Base-Backbone interact. energy: -0.199 local terms energy: -103.472461 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -22.154 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -326.376204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.376204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.376204 (E_RNA) where: Base-Base interactions energy: -212.812 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.350 local terms energy: -113.214163 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -327.089439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.089439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.089439 (E_RNA) where: Base-Base interactions energy: -212.541 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.259 local terms energy: -114.289766 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -24.562 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -330.689026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.689026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.689026 (E_RNA) where: Base-Base interactions energy: -221.917 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.103 local terms energy: -108.669500 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -215.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.499186 (E_RNA) where: Base-Base interactions energy: -133.873 where: short stacking energy: -63.109 Base-Backbone interact. energy: 0.787 local terms energy: -82.412853 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -247.015829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.015829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.015829 (E_RNA) where: Base-Base interactions energy: -173.615 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.340 local terms energy: -73.061630 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -171.885285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.885285 (E_RNA) where: Base-Base interactions energy: -94.235 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.226 local terms energy: -77.423986 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -121.289478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.289478 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -33.419 Base-Backbone interact. energy: -1.539 local terms energy: -72.677491 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.649 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -390.990170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.990170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990170 (E_RNA) where: Base-Base interactions energy: -270.410 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.304 local terms energy: -120.276003 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.069 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -356.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.446998 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -108.376 Base-Backbone interact. energy: -1.154 local terms energy: -119.742058 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -332.178323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.178323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.178323 (E_RNA) where: Base-Base interactions energy: -224.120 where: short stacking energy: -98.038 Base-Backbone interact. energy: -2.478 local terms energy: -105.579702 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.983 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: 192 Temperature: 1.050000 Total energy: -323.260223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.260223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260223 (E_RNA) where: Base-Base interactions energy: -214.953 where: short stacking energy: -95.838 Base-Backbone interact. energy: -1.958 local terms energy: -106.349397 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.467 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -321.851621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.851621 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -85.929 Base-Backbone interact. energy: -0.198 local terms energy: -88.887169 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -318.880086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.880086 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.249 local terms energy: -111.463292 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -275.738343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.738343 (E_RNA) where: Base-Base interactions energy: -188.027 where: short stacking energy: -75.760 Base-Backbone interact. energy: -0.162 local terms energy: -87.549233 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -12.435 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -197.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.432035 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.666 local terms energy: -72.576960 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -147.213931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.213931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.213931 (E_RNA) where: Base-Base interactions energy: -66.342 where: short stacking energy: -42.605 Base-Backbone interact. energy: -0.176 local terms energy: -80.695459 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -164.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.058333 (E_RNA) where: Base-Base interactions energy: -88.959 where: short stacking energy: -48.654 Base-Backbone interact. energy: -1.287 local terms energy: -73.812699 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -390.030352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.030352 (E_RNA) where: Base-Base interactions energy: -271.963 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.433 local terms energy: -117.634365 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -355.531228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.531228 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.088 local terms energy: -117.396924 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -334.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371135 (E_RNA) where: Base-Base interactions energy: -221.210 where: short stacking energy: -99.054 Base-Backbone interact. energy: -2.010 local terms energy: -111.151048 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -335.090773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.090773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.090773 (E_RNA) where: Base-Base interactions energy: -235.524 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.542 local terms energy: -99.025502 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -322.660307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.660307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660307 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -98.039 Base-Backbone interact. energy: -1.678 local terms energy: -102.731666 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -311.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731252 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.263 local terms energy: -98.526045 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -279.751134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.751134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751134 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.731 local terms energy: -81.467185 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -5.039 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: 193 Temperature: 1.250000 Total energy: -184.359134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.359134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.359134 (E_RNA) where: Base-Base interactions energy: -103.800 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.144 local terms energy: -80.414627 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -116.675674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.675674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675674 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.432 local terms energy: -63.214321 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: 4.500 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -158.696791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.696791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.696791 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -42.433 Base-Backbone interact. energy: -0.564 local terms energy: -84.218885 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: 1.060 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: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -391.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424763 (E_RNA) where: Base-Base interactions energy: -267.813 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.257 local terms energy: -123.354469 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.007 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -364.828697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.828697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828697 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.007 local terms energy: -122.412195 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -361.992707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.992707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.992707 (E_RNA) where: Base-Base interactions energy: -254.179 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.368 local terms energy: -107.446335 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.543 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: 194 Temperature: 1.050000 Total energy: -330.718182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.718182 (E_RNA) where: Base-Base interactions energy: -221.659 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.078 local terms energy: -108.980733 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -322.158237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158237 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -101.378 Base-Backbone interact. energy: 0.309 local terms energy: -98.638188 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -312.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.353976 (E_RNA) where: Base-Base interactions energy: -205.816 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.086 local terms energy: -106.452430 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -305.478309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.478309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.478309 (E_RNA) where: Base-Base interactions energy: -199.176 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.234 local terms energy: -106.067961 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -185.930923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.930923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.930923 (E_RNA) where: Base-Base interactions energy: -99.684 where: short stacking energy: -51.604 Base-Backbone interact. energy: -0.830 local terms energy: -85.417558 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -12.251 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -137.114104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.114104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.114104 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -45.571 Base-Backbone interact. energy: -0.384 local terms energy: -73.716623 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -114.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.586932 (E_RNA) where: Base-Base interactions energy: -35.853 where: short stacking energy: -31.612 Base-Backbone interact. energy: 1.304 local terms energy: -80.037823 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -2.357 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -378.029446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.029446 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.302 local terms energy: -118.376386 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -368.631009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.631009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631009 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -95.501 Base-Backbone interact. energy: 0.619 local terms energy: -116.860067 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -338.635899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.635899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.635899 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -103.518 Base-Backbone interact. energy: 0.317 local terms energy: -115.247991 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -333.108458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.108458 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.878 local terms energy: -101.530277 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -329.710236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.710236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.710236 (E_RNA) where: Base-Base interactions energy: -220.696 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.179 local terms energy: -108.834929 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -319.188690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.188690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.188690 (E_RNA) where: Base-Base interactions energy: -216.208 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.117 local terms energy: -102.863952 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -323.893666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893666 (E_RNA) where: Base-Base interactions energy: -213.949 where: short stacking energy: -98.810 Base-Backbone interact. energy: 2.483 local terms energy: -112.428087 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -12.671 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -135.292445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.292445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.292445 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -37.504 Base-Backbone interact. energy: 0.346 local terms energy: -72.744675 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -1.652 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -190.964228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.964228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.964228 (E_RNA) where: Base-Base interactions energy: -105.920 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.198 local terms energy: -84.846389 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -108.811792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.811792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.811792 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.330 local terms energy: -69.073694 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -3.813 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -377.168865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.168865 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.481 local terms energy: -110.106386 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.449 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -379.212067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212067 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.088 local terms energy: -117.635127 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -344.245412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.245412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.245412 (E_RNA) where: Base-Base interactions energy: -231.566 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.228 local terms energy: -112.452233 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.361 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -337.113309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.113309 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.108 local terms energy: -101.209615 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -15.155 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -332.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543546 (E_RNA) where: Base-Base interactions energy: -222.811 where: short stacking energy: -100.048 Base-Backbone interact. energy: 0.688 local terms energy: -110.420265 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -314.545562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.545562 (E_RNA) where: Base-Base interactions energy: -217.599 where: short stacking energy: -99.512 Base-Backbone interact. energy: -1.118 local terms energy: -95.828473 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -9.413 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -309.591702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.591702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.591702 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.231 local terms energy: -106.824980 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -158.026221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.026221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.026221 (E_RNA) where: Base-Base interactions energy: -95.441 where: short stacking energy: -52.499 Base-Backbone interact. energy: 1.799 local terms energy: -64.384646 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -189.086652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.086652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.086652 (E_RNA) where: Base-Base interactions energy: -100.180 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.489 local terms energy: -88.418236 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -113.939522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939522 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -36.413 Base-Backbone interact. energy: 0.897 local terms energy: -76.103968 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -373.730514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730514 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.695 local terms energy: -115.333288 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.042 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -380.954379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.954379 (E_RNA) where: Base-Base interactions energy: -269.557 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.315 local terms energy: -111.082363 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -355.967334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.967334 (E_RNA) where: Base-Base interactions energy: -245.438 where: short stacking energy: -109.818 Base-Backbone interact. energy: 0.090 local terms energy: -110.619288 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -336.814639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.814639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.814639 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -99.994 Base-Backbone interact. energy: 0.133 local terms energy: -105.686637 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -321.649875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.649875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.649875 (E_RNA) where: Base-Base interactions energy: -212.010 where: short stacking energy: -92.774 Base-Backbone interact. energy: 0.333 local terms energy: -109.972450 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -22.064 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -314.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951958 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.444 local terms energy: -104.589173 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -19.151 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -311.591488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.591488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.591488 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -95.401 Base-Backbone interact. energy: -0.690 local terms energy: -93.342223 where: bonds (distance) C4'-P energy: -9.878 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -198.591076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591076 (E_RNA) where: Base-Base interactions energy: -106.388 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.307 local terms energy: -91.895532 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -160.721054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.721054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721054 (E_RNA) where: Base-Base interactions energy: -76.924 where: short stacking energy: -34.274 Base-Backbone interact. energy: -0.479 local terms energy: -83.317606 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -4.289 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -112.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.365386 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.058 local terms energy: -67.840568 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -377.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.412756 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -106.281 Base-Backbone interact. energy: -1.030 local terms energy: -112.351427 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -31.188 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: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -372.837135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837135 (E_RNA) where: Base-Base interactions energy: -263.960 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.427 local terms energy: -108.449293 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -347.944061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.944061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.944061 (E_RNA) where: Base-Base interactions energy: -234.880 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.354 local terms energy: -112.710783 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -332.151202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.151202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.151202 (E_RNA) where: Base-Base interactions energy: -224.189 where: short stacking energy: -97.989 Base-Backbone interact. energy: -0.090 local terms energy: -107.871687 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -322.265426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.265426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.265426 (E_RNA) where: Base-Base interactions energy: -218.905 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.077 local terms energy: -103.283737 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.206 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -317.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877140 (E_RNA) where: Base-Base interactions energy: -201.780 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.028 local terms energy: -116.068233 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -307.408731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408731 (E_RNA) where: Base-Base interactions energy: -216.262 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.579 local terms energy: -90.568553 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -15.178 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -193.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.833477 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.293 local terms energy: -87.344997 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -8.973 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -115.261078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.261078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.261078 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.152 local terms energy: -80.703718 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -109.347125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.347125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.347125 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -40.850 Base-Backbone interact. energy: -0.247 local terms energy: -63.146948 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: 5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -388.560935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560935 (E_RNA) where: Base-Base interactions energy: -270.091 where: short stacking energy: -113.839 Base-Backbone interact. energy: -0.284 local terms energy: -118.185027 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -32.659 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -360.934487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934487 (E_RNA) where: Base-Base interactions energy: -236.363 where: short stacking energy: -110.329 Base-Backbone interact. energy: -2.785 local terms energy: -121.787215 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -365.628317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.628317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.628317 (E_RNA) where: Base-Base interactions energy: -253.397 where: short stacking energy: -93.118 Base-Backbone interact. energy: -1.183 local terms energy: -111.048437 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -29.724 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -326.500255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.500255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500255 (E_RNA) where: Base-Base interactions energy: -224.522 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.202 local terms energy: -101.776506 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -340.516079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.516079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516079 (E_RNA) where: Base-Base interactions energy: -216.263 where: short stacking energy: -101.988 Base-Backbone interact. energy: -0.056 local terms energy: -124.196949 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -32.134 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -323.037109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.037109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.037109 (E_RNA) where: Base-Base interactions energy: -217.825 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.129 local terms energy: -105.082347 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -305.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.693457 (E_RNA) where: Base-Base interactions energy: -208.180 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.161 local terms energy: -97.352244 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -20.417 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -195.295943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.295943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.295943 (E_RNA) where: Base-Base interactions energy: -119.545 where: short stacking energy: -52.024 Base-Backbone interact. energy: 0.723 local terms energy: -76.473379 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -120.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.360856 (E_RNA) where: Base-Base interactions energy: -43.139 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.166 local terms energy: -77.055690 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -110.116232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.116232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.116232 (E_RNA) where: Base-Base interactions energy: -47.440 where: short stacking energy: -41.690 Base-Backbone interact. energy: 0.481 local terms energy: -63.157362 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -388.751903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.751903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.751903 (E_RNA) where: Base-Base interactions energy: -275.691 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.583 local terms energy: -112.477977 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -14.444 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: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -353.729561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.729561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.729561 (E_RNA) where: Base-Base interactions energy: -236.347 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.051 local terms energy: -117.331389 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -339.639928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.639928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.639928 (E_RNA) where: Base-Base interactions energy: -228.692 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.046 local terms energy: -110.901125 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.399 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -364.941636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.941636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941636 (E_RNA) where: Base-Base interactions energy: -258.522 where: short stacking energy: -99.745 Base-Backbone interact. energy: 0.420 local terms energy: -106.839648 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -336.496909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.496909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.496909 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.069 local terms energy: -112.684703 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -325.137731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.137731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.137731 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.322 local terms energy: -115.383878 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -307.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.354048 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.097 local terms energy: -106.905386 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.211 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -195.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.024897 (E_RNA) where: Base-Base interactions energy: -117.481 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.143 local terms energy: -77.400732 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -131.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.129463 (E_RNA) where: Base-Base interactions energy: -53.195 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.359 local terms energy: -77.574937 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -104.060817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.060817 (E_RNA) where: Base-Base interactions energy: -30.105 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.003 local terms energy: -73.952649 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -384.785807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.785807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785807 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.260 local terms energy: -112.669653 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.624 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -357.004882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.004882 (E_RNA) where: Base-Base interactions energy: -237.726 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.016 local terms energy: -119.262445 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.943 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -343.148889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148889 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -101.553 Base-Backbone interact. energy: -0.003 local terms energy: -105.879644 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -352.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.324712 (E_RNA) where: Base-Base interactions energy: -237.285 where: short stacking energy: -112.844 Base-Backbone interact. energy: -1.838 local terms energy: -113.202180 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -351.568979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.568979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.568979 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.728 local terms energy: -101.712491 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -322.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.872877 (E_RNA) where: Base-Base interactions energy: -220.648 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.153 local terms energy: -102.071932 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -305.307679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.307679 (E_RNA) where: Base-Base interactions energy: -201.720 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.125 local terms energy: -103.462775 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -201.485345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.485345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.485345 (E_RNA) where: Base-Base interactions energy: -108.339 where: short stacking energy: -58.661 Base-Backbone interact. energy: -0.186 local terms energy: -92.960271 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -15.562 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: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -173.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.529397 (E_RNA) where: Base-Base interactions energy: -96.294 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.233 local terms energy: -77.002149 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -4.819 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -127.951658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.951658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.951658 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.211 local terms energy: -79.597148 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -383.635958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.635958 (E_RNA) where: Base-Base interactions energy: -268.562 where: short stacking energy: -106.305 Base-Backbone interact. energy: 0.081 local terms energy: -115.154632 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -345.620915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.620915 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.933 local terms energy: -114.059758 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -365.700500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.700500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.700500 (E_RNA) where: Base-Base interactions energy: -242.703 where: short stacking energy: -109.966 Base-Backbone interact. energy: -1.309 local terms energy: -121.687815 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -336.252921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252921 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.010 local terms energy: -113.154587 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -341.307298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.307298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.307298 (E_RNA) where: Base-Base interactions energy: -245.288 where: short stacking energy: -90.998 Base-Backbone interact. energy: -0.511 local terms energy: -95.508879 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -320.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.066887 (E_RNA) where: Base-Base interactions energy: -209.369 where: short stacking energy: -93.590 Base-Backbone interact. energy: 0.814 local terms energy: -111.511859 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -24.673 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -310.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.508169 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.279 local terms energy: -96.475553 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -21.226 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -201.406247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.406247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.406247 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.494 local terms energy: -78.337964 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -179.873479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.873479 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.114 local terms energy: -79.887467 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -6.979 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.192806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192806 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.331 local terms energy: -86.670220 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -391.060110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.060110 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.118 local terms energy: -121.202521 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -31.306 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -350.718778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.718778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.718778 (E_RNA) where: Base-Base interactions energy: -234.871 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.555 local terms energy: -115.292745 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -348.197032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.197032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.197032 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -99.743 Base-Backbone interact. energy: -0.337 local terms energy: -111.459196 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -348.856708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.856708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.856708 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.457 local terms energy: -94.834253 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -338.397903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.397903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.397903 (E_RNA) where: Base-Base interactions energy: -223.862 where: short stacking energy: -103.388 Base-Backbone interact. energy: 0.099 local terms energy: -114.635314 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -319.280570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.280570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280570 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.273 local terms energy: -106.486763 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -316.929842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.929842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.929842 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.843 local terms energy: -86.912307 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -23.335 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -191.925399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.925399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.925399 (E_RNA) where: Base-Base interactions energy: -105.799 where: short stacking energy: -54.760 Base-Backbone interact. energy: 1.146 local terms energy: -87.272286 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -164.569932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.569932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.569932 (E_RNA) where: Base-Base interactions energy: -81.763 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.107 local terms energy: -82.699897 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -114.554612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.554612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.554612 (E_RNA) where: Base-Base interactions energy: -42.072 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.737 local terms energy: -71.745999 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -0.903 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: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -385.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183065 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.693 local terms energy: -122.850063 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.034 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -344.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.697945 (E_RNA) where: Base-Base interactions energy: -226.284 where: short stacking energy: -101.643 Base-Backbone interact. energy: -0.904 local terms energy: -117.509812 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.605 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -359.591732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591732 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.293 local terms energy: -107.059703 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -354.707052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.707052 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.086 local terms energy: -114.980652 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.248 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -326.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.728898 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.054 local terms energy: -109.327100 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -306.576247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.576247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576247 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.028 local terms energy: -97.888742 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.450 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -315.742607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.742607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.742607 (E_RNA) where: Base-Base interactions energy: -216.738 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.570 local terms energy: -98.434025 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -196.496191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.496191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.496191 (E_RNA) where: Base-Base interactions energy: -120.705 where: short stacking energy: -55.794 Base-Backbone interact. energy: 0.364 local terms energy: -76.155070 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -9.628 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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -170.180077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.180077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.180077 (E_RNA) where: Base-Base interactions energy: -104.895 where: short stacking energy: -42.101 Base-Backbone interact. energy: -0.597 local terms energy: -64.688578 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -131.766032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.766032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.766032 (E_RNA) where: Base-Base interactions energy: -57.404 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.198 local terms energy: -74.163799 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -393.730964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730964 (E_RNA) where: Base-Base interactions energy: -278.547 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.377 local terms energy: -114.807028 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -356.376969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.376969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.376969 (E_RNA) where: Base-Base interactions energy: -252.287 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.517 local terms energy: -103.572822 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -342.688730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.688730 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -99.783 Base-Backbone interact. energy: 0.330 local terms energy: -111.111006 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -20.890 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: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -341.871415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.871415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.871415 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.102 local terms energy: -107.915170 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.773 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -328.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.826541 (E_RNA) where: Base-Base interactions energy: -220.549 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.479 local terms energy: -107.798019 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -310.603778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.603778 (E_RNA) where: Base-Base interactions energy: -218.392 where: short stacking energy: -85.918 Base-Backbone interact. energy: -0.137 local terms energy: -92.074498 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -308.733931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.733931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.733931 (E_RNA) where: Base-Base interactions energy: -212.514 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.173 local terms energy: -96.047101 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -20.095 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: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -196.606246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.606246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.606246 (E_RNA) where: Base-Base interactions energy: -106.815 where: short stacking energy: -53.754 Base-Backbone interact. energy: -0.065 local terms energy: -89.726487 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -138.925588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.925588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.925588 (E_RNA) where: Base-Base interactions energy: -77.612 where: short stacking energy: -46.644 Base-Backbone interact. energy: 1.688 local terms energy: -63.001153 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -108.587449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.587449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.587449 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -37.163 Base-Backbone interact. energy: -0.446 local terms energy: -70.978370 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -13.505 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -391.545156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.545156 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.431 local terms energy: -123.230615 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -355.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.279338 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.342 local terms energy: -107.862431 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -345.798883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.798883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.798883 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.052 local terms energy: -119.194237 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -348.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.277987 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.576 local terms energy: -111.473868 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -336.457783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457783 (E_RNA) where: Base-Base interactions energy: -231.962 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.213 local terms energy: -104.282721 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -16.874 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -318.555495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.555495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.555495 (E_RNA) where: Base-Base interactions energy: -207.277 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.813 local terms energy: -110.465065 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -297.528565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528565 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.253 local terms energy: -91.298913 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.993 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -202.112437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.112437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112437 (E_RNA) where: Base-Base interactions energy: -124.804 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.319 local terms energy: -76.990009 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -118.551557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.551557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.551557 (E_RNA) where: Base-Base interactions energy: -59.372 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.336 local terms energy: -58.844053 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -115.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.574627 (E_RNA) where: Base-Base interactions energy: -50.157 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.727 local terms energy: -64.689914 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -388.850390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850390 (E_RNA) where: Base-Base interactions energy: -276.173 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.756 local terms energy: -111.921930 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -31.563 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: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -361.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171336 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -94.779 Base-Backbone interact. energy: 1.311 local terms energy: -107.632093 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -17.851 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -339.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.188474 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.558 local terms energy: -103.243999 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -348.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347682 (E_RNA) where: Base-Base interactions energy: -236.461 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.049 local terms energy: -111.837559 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.314 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -328.451210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.451210 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.392 local terms energy: -109.433068 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -319.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214239 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.121 local terms energy: -109.865202 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -307.008443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.008443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.008443 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -94.443 Base-Backbone interact. energy: 2.181 local terms energy: -102.002763 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -210.433191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.433191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.433191 (E_RNA) where: Base-Base interactions energy: -131.021 where: short stacking energy: -52.841 Base-Backbone interact. energy: -0.272 local terms energy: -79.140704 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -122.212695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.212695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.212695 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.135 local terms energy: -70.952024 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -3.388 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: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -106.503740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.503740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.503740 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.329 local terms energy: -64.074427 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -1.301 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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -388.577561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577561 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.531 local terms energy: -127.462623 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -31.694 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -372.969683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969683 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.595 local terms energy: -112.841099 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -350.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.001524 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -110.855 Base-Backbone interact. energy: -1.696 local terms energy: -111.082578 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -324.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471158 (E_RNA) where: Base-Base interactions energy: -217.481 where: short stacking energy: -96.397 Base-Backbone interact. energy: 0.271 local terms energy: -107.261498 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -326.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969180 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.403 local terms energy: -106.806924 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -314.364491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.364491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.364491 (E_RNA) where: Base-Base interactions energy: -212.831 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.239 local terms energy: -101.294651 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -290.581152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.581152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581152 (E_RNA) where: Base-Base interactions energy: -196.145 where: short stacking energy: -85.617 Base-Backbone interact. energy: 0.156 local terms energy: -94.591483 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -199.668884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.668884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.668884 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.193 local terms energy: -79.632956 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -4.054 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -131.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358654 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -51.361 Base-Backbone interact. energy: -0.112 local terms energy: -69.381365 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -6.124 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: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -155.505309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.505309 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.517 local terms energy: -78.343120 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -381.250708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.250708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.250708 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.263 local terms energy: -112.632110 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -361.869890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.869890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.869890 (E_RNA) where: Base-Base interactions energy: -255.548 where: short stacking energy: -96.139 Base-Backbone interact. energy: -0.952 local terms energy: -105.370151 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.228 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -345.522239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.522239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.522239 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.100 local terms energy: -115.216270 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -339.743571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.743571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.743571 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -98.303 Base-Backbone interact. energy: -2.408 local terms energy: -111.585045 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.449 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -326.266235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.266235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.266235 (E_RNA) where: Base-Base interactions energy: -222.763 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.107 local terms energy: -103.396261 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -306.556655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.556655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.556655 (E_RNA) where: Base-Base interactions energy: -212.261 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.214 local terms energy: -94.081022 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -296.311459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.311459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.311459 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.178 local terms energy: -108.227771 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.633 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -124.971532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.971532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.971532 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.534 local terms energy: -66.772048 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -197.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.320578 (E_RNA) where: Base-Base interactions energy: -113.894 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.442 local terms energy: -82.984284 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -109.389126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.389126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.389126 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -38.567 Base-Backbone interact. energy: 0.779 local terms energy: -67.229225 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -387.966872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.966872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.966872 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.565 local terms energy: -121.130454 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -362.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.285420 (E_RNA) where: Base-Base interactions energy: -246.582 where: short stacking energy: -95.606 Base-Backbone interact. energy: -2.728 local terms energy: -112.975734 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -349.664706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.664706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.664706 (E_RNA) where: Base-Base interactions energy: -236.729 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.093 local terms energy: -112.842647 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -333.853799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.853799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.853799 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.651 local terms energy: -107.417937 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -329.861728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.861728 (E_RNA) where: Base-Base interactions energy: -228.220 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.563 local terms energy: -101.078167 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.107 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -308.744312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.744312 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.057 local terms energy: -98.662036 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -318.431870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431870 (E_RNA) where: Base-Base interactions energy: -220.859 where: short stacking energy: -100.828 Base-Backbone interact. energy: 0.821 local terms energy: -98.393864 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -128.971778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.971778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.971778 (E_RNA) where: Base-Base interactions energy: -55.326 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.362 local terms energy: -73.283704 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -181.392057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.392057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.392057 (E_RNA) where: Base-Base interactions energy: -101.197 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.488 local terms energy: -79.707029 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -117.167095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.167095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.167095 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.164 local terms energy: -73.588896 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -392.421145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.421145 (E_RNA) where: Base-Base interactions energy: -273.438 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.266 local terms energy: -118.716608 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.886 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -363.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.824630 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -104.324 Base-Backbone interact. energy: -1.564 local terms energy: -111.595231 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -346.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.389922 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -103.105 Base-Backbone interact. energy: -1.314 local terms energy: -125.829501 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.794 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -337.336207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.336207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.336207 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.528 local terms energy: -99.048718 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -11.818 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -338.142849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.142849 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -95.051 Base-Backbone interact. energy: -0.783 local terms energy: -110.473835 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.037 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -300.683493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.683493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.683493 (E_RNA) where: Base-Base interactions energy: -205.079 where: short stacking energy: -84.818 Base-Backbone interact. energy: -0.153 local terms energy: -95.451197 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -292.902128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.902128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.902128 (E_RNA) where: Base-Base interactions energy: -198.204 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.132 local terms energy: -94.567027 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -172.934858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.934858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934858 (E_RNA) where: Base-Base interactions energy: -99.924 where: short stacking energy: -52.862 Base-Backbone interact. energy: 1.836 local terms energy: -74.846414 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -114.625279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.625279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.625279 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.535 local terms energy: -72.425422 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -0.792 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -117.311509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.311509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.311509 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.384 local terms energy: -79.747652 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -392.849003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.849003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.849003 (E_RNA) where: Base-Base interactions energy: -275.351 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.844 local terms energy: -116.654112 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -362.407627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.407627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.407627 (E_RNA) where: Base-Base interactions energy: -258.302 where: short stacking energy: -104.346 Base-Backbone interact. energy: -0.241 local terms energy: -103.864211 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -13.258 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -346.276156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.276156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.276156 (E_RNA) where: Base-Base interactions energy: -236.601 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.985 local terms energy: -108.690400 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -19.285 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -337.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.211733 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -98.625 Base-Backbone interact. energy: 0.993 local terms energy: -98.737925 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -341.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.661304 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.025 local terms energy: -113.914038 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -334.200802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.200802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.200802 (E_RNA) where: Base-Base interactions energy: -224.866 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.361 local terms energy: -108.973585 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -17.159 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -317.326414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326414 (E_RNA) where: Base-Base interactions energy: -211.654 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.081 local terms energy: -105.591102 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -179.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.492822 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -67.257 Base-Backbone interact. energy: -1.127 local terms energy: -81.126600 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -14.838 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -126.282063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.282063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.282063 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -57.248 Base-Backbone interact. energy: 1.446 local terms energy: -60.151322 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -2.281 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -106.381312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.381312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.381312 (E_RNA) where: Base-Base interactions energy: -35.526 where: short stacking energy: -34.342 Base-Backbone interact. energy: 0.536 local terms energy: -71.391552 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: 1.103 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -387.096115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.096115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.096115 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -103.653 Base-Backbone interact. energy: 0.746 local terms energy: -116.299201 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -31.157 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -360.117573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.117573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.117573 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -122.288 Base-Backbone interact. energy: 0.233 local terms energy: -113.531244 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -35.086 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: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -351.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.961271 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.341 local terms energy: -96.263551 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -339.427849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.427849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427849 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.306 local terms energy: -106.894546 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -330.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354103 (E_RNA) where: Base-Base interactions energy: -235.376 where: short stacking energy: -96.193 Base-Backbone interact. energy: 0.622 local terms energy: -95.600522 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.341 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -331.975881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.975881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.975881 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -102.255 Base-Backbone interact. energy: 0.245 local terms energy: -100.247274 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -11.919 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -322.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.686886 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.325 local terms energy: -107.737317 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -171.694033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694033 (E_RNA) where: Base-Base interactions energy: -91.843 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.710 local terms energy: -79.141158 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.482 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -155.077299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.077299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.077299 (E_RNA) where: Base-Base interactions energy: -90.566 where: short stacking energy: -52.806 Base-Backbone interact. energy: 0.231 local terms energy: -64.742219 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -1.181 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -128.894289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894289 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -37.747 Base-Backbone interact. energy: -1.177 local terms energy: -65.216241 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -391.279046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.279046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.279046 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -110.593 Base-Backbone interact. energy: -0.238 local terms energy: -116.154859 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -363.266600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266600 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -108.216 Base-Backbone interact. energy: -0.400 local terms energy: -125.656679 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -364.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.401962 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -91.496 Base-Backbone interact. energy: -0.329 local terms energy: -111.537085 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -343.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.303939 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.786 local terms energy: -108.894768 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -351.269803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269803 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -108.399 Base-Backbone interact. energy: 1.637 local terms energy: -106.500641 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -321.995896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995896 (E_RNA) where: Base-Base interactions energy: -219.806 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.060 local terms energy: -102.129723 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -314.026681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.026681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.026681 (E_RNA) where: Base-Base interactions energy: -221.413 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.097 local terms energy: -92.516248 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.338 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -170.124555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.124555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.124555 (E_RNA) where: Base-Base interactions energy: -96.644 where: short stacking energy: -49.446 Base-Backbone interact. energy: 0.240 local terms energy: -73.720766 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -155.650100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.650100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.650100 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -53.398 Base-Backbone interact. energy: 0.612 local terms energy: -79.684064 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -117.359293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.359293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.359293 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -28.017 Base-Backbone interact. energy: -0.424 local terms energy: -69.129326 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -389.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888953 (E_RNA) where: Base-Base interactions energy: -267.912 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.294 local terms energy: -121.682821 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -362.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.848376 (E_RNA) where: Base-Base interactions energy: -245.917 where: short stacking energy: -95.626 Base-Backbone interact. energy: -0.874 local terms energy: -116.056536 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.063 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: 215 Temperature: 1.000000 Total energy: -347.167364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167364 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.101 local terms energy: -110.688633 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -12.823 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -331.720151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.720151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720151 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -100.760 Base-Backbone interact. energy: -0.153 local terms energy: -112.032879 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.086 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -343.087941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.087941 (E_RNA) where: Base-Base interactions energy: -233.839 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.031 local terms energy: -109.217597 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -313.696419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.696419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.696419 (E_RNA) where: Base-Base interactions energy: -216.287 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.111 local terms energy: -97.297789 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -315.585443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.585443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.585443 (E_RNA) where: Base-Base interactions energy: -210.801 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.686 local terms energy: -104.098824 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -12.031 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -165.603910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.603910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.603910 (E_RNA) where: Base-Base interactions energy: -87.201 where: short stacking energy: -43.784 Base-Backbone interact. energy: -0.301 local terms energy: -78.101549 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -134.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.331295 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.508 local terms energy: -62.300520 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -112.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.053718 (E_RNA) where: Base-Base interactions energy: -54.648 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.141 local terms energy: -57.263920 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -385.024700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.024700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.024700 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.797 local terms energy: -118.803760 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -370.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289103 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.303 local terms energy: -106.325582 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -343.199145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.199145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199145 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.003 local terms energy: -114.363361 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -339.041480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.041480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041480 (E_RNA) where: Base-Base interactions energy: -234.673 where: short stacking energy: -107.363 Base-Backbone interact. energy: 0.870 local terms energy: -105.238949 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -28.769 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -337.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.325441 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.049 local terms energy: -105.047531 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -324.440881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440881 (E_RNA) where: Base-Base interactions energy: -232.088 where: short stacking energy: -101.661 Base-Backbone interact. energy: -1.293 local terms energy: -91.059978 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.706 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -307.578956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578956 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.040 local terms energy: -95.745854 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -166.512954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.512954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.512954 (E_RNA) where: Base-Base interactions energy: -102.156 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.225 local terms energy: -64.132226 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -11.413 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -133.475174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.475174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.475174 (E_RNA) where: Base-Base interactions energy: -62.836 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.039 local terms energy: -70.599990 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -13.908 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: 216 Temperature: 1.350000 Total energy: -123.226135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.226135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.226135 (E_RNA) where: Base-Base interactions energy: -52.696 where: short stacking energy: -52.696 Base-Backbone interact. energy: -0.103 local terms energy: -70.426581 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -374.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.991137 (E_RNA) where: Base-Base interactions energy: -253.395 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.879 local terms energy: -120.716651 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -369.307589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307589 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -91.658 Base-Backbone interact. energy: -0.322 local terms energy: -109.528428 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -348.305016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.305016 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -110.041 Base-Backbone interact. energy: -1.196 local terms energy: -111.708686 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -342.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.072731 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.272 local terms energy: -110.526565 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -331.564822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.564822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564822 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -98.267 Base-Backbone interact. energy: -1.062 local terms energy: -111.230800 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -325.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.368973 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.405 local terms energy: -111.568975 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -25.416 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -313.850223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.850223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.850223 (E_RNA) where: Base-Base interactions energy: -218.994 where: short stacking energy: -92.909 Base-Backbone interact. energy: -1.548 local terms energy: -93.308597 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -175.640080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.640080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.640080 (E_RNA) where: Base-Base interactions energy: -94.604 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.434 local terms energy: -80.601302 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -7.523 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -118.346860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.346860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.346860 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.277 local terms energy: -78.156442 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -110.215325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.215325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.215325 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -41.611 Base-Backbone interact. energy: -0.075 local terms energy: -66.390388 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -5.249 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -378.825147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.825147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.825147 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -103.506 Base-Backbone interact. energy: 0.561 local terms energy: -115.087708 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.455 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -373.801221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.801221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801221 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.214 local terms energy: -114.551975 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -345.156014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.156014 (E_RNA) where: Base-Base interactions energy: -230.788 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.366 local terms energy: -114.001458 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -328.614883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.614883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.614883 (E_RNA) where: Base-Base interactions energy: -221.609 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.156 local terms energy: -106.850492 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.518 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: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -333.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.365872 (E_RNA) where: Base-Base interactions energy: -223.333 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.259 local terms energy: -109.773245 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -330.081017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.081017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.081017 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.153 local terms energy: -108.460408 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -301.481391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.481391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.481391 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -80.040 Base-Backbone interact. energy: -1.674 local terms energy: -87.079092 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -15.213 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -128.125077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.125077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.125077 (E_RNA) where: Base-Base interactions energy: -61.993 where: short stacking energy: -40.832 Base-Backbone interact. energy: 1.793 local terms energy: -67.925046 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -122.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.953963 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -42.547 Base-Backbone interact. energy: 1.131 local terms energy: -72.145550 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -146.642485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.642485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.642485 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -43.295 Base-Backbone interact. energy: -0.146 local terms energy: -78.854206 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -377.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693540 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.236 local terms energy: -120.617738 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -384.315466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.315466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.315466 (E_RNA) where: Base-Base interactions energy: -274.739 where: short stacking energy: -110.314 Base-Backbone interact. energy: -0.302 local terms energy: -109.274904 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -324.267108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.267108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267108 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -99.812 Base-Backbone interact. energy: -0.603 local terms energy: -98.829661 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -12.199 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -327.636334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.636334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.636334 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.042 local terms energy: -110.965429 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -16.798 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -332.860974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.860974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860974 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.240 local terms energy: -100.277312 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -322.767184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767184 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -96.640 Base-Backbone interact. energy: -0.218 local terms energy: -106.744070 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -14.130 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -318.724464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.724464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.724464 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.732 local terms energy: -108.920735 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -122.752300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.752300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.752300 (E_RNA) where: Base-Base interactions energy: -50.328 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.261 local terms energy: -72.163694 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.871 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -159.409795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.409795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.409795 (E_RNA) where: Base-Base interactions energy: -73.306 where: short stacking energy: -41.883 Base-Backbone interact. energy: 1.122 local terms energy: -87.225693 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -131.472846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.472846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.472846 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.029 local terms energy: -66.070850 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -386.528253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.528253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.528253 (E_RNA) where: Base-Base interactions energy: -275.953 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.458 local terms energy: -110.116834 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -350.496264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.496264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.496264 (E_RNA) where: Base-Base interactions energy: -238.535 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.468 local terms energy: -111.492865 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -338.044543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.044543 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -102.048 Base-Backbone interact. energy: 0.333 local terms energy: -111.332080 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -334.340471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.340471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.340471 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.815 local terms energy: -105.578544 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.232 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -330.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177910 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.292 local terms energy: -101.840284 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -312.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.125845 (E_RNA) where: Base-Base interactions energy: -211.929 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.203 local terms energy: -99.994041 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -23.658 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -327.970486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.970486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970486 (E_RNA) where: Base-Base interactions energy: -222.804 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.111 local terms energy: -105.055833 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -129.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.095009 (E_RNA) where: Base-Base interactions energy: -55.620 where: short stacking energy: -48.398 Base-Backbone interact. energy: 1.549 local terms energy: -75.023811 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -8.013 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -156.593235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.593235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.593235 (E_RNA) where: Base-Base interactions energy: -96.275 where: short stacking energy: -46.879 Base-Backbone interact. energy: -0.211 local terms energy: -60.106327 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: 3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.751824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.751824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.751824 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.396 local terms energy: -61.512553 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 3.236 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -379.521384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.521384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.521384 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.584 local terms energy: -111.717583 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -347.305085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.305085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305085 (E_RNA) where: Base-Base interactions energy: -232.316 where: short stacking energy: -106.764 Base-Backbone interact. energy: 0.054 local terms energy: -115.042271 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -27.881 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -350.847441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.847441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.847441 (E_RNA) where: Base-Base interactions energy: -244.906 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.955 local terms energy: -104.985909 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -342.054164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054164 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.672 local terms energy: -117.309983 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -321.043779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043779 (E_RNA) where: Base-Base interactions energy: -215.853 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.229 local terms energy: -104.961706 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -313.186553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.186553 (E_RNA) where: Base-Base interactions energy: -214.044 where: short stacking energy: -89.693 Base-Backbone interact. energy: 0.676 local terms energy: -99.818457 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -305.704232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.704232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.704232 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.085 local terms energy: -96.793412 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -18.337 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -170.801774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.801774 (E_RNA) where: Base-Base interactions energy: -95.489 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.560 local terms energy: -74.752304 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -6.268 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -140.025540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.025540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.025540 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.748 local terms energy: -72.399665 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.692383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.692383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.692383 (E_RNA) where: Base-Base interactions energy: -55.711 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.276 local terms energy: -65.705412 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 0.753 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -373.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838548 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.500 local terms energy: -118.416828 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -354.264529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264529 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.551 local terms energy: -121.032435 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -345.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.171111 (E_RNA) where: Base-Base interactions energy: -237.222 where: short stacking energy: -98.564 Base-Backbone interact. energy: -0.369 local terms energy: -107.580519 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -343.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873104 (E_RNA) where: Base-Base interactions energy: -238.260 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.881 local terms energy: -104.731265 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.890 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: 222 Temperature: 1.100000 Total energy: -329.665491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.665491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.665491 (E_RNA) where: Base-Base interactions energy: -228.842 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.032 local terms energy: -100.791536 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -329.221620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221620 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -100.533 Base-Backbone interact. energy: -1.844 local terms energy: -104.163574 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -304.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.388109 (E_RNA) where: Base-Base interactions energy: -202.037 where: short stacking energy: -88.122 Base-Backbone interact. energy: 1.342 local terms energy: -103.693216 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -183.478360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.478360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.478360 (E_RNA) where: Base-Base interactions energy: -105.478 where: short stacking energy: -50.265 Base-Backbone interact. energy: 0.812 local terms energy: -78.812501 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -129.383765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.383765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.383765 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -43.767 Base-Backbone interact. energy: 0.676 local terms energy: -79.791265 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -105.171155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.171155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.171155 (E_RNA) where: Base-Base interactions energy: -54.603 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.422 local terms energy: -50.146345 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -378.595752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595752 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.314 local terms energy: -119.339459 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -349.064928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064928 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.203 local terms energy: -113.769479 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -346.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.449705 (E_RNA) where: Base-Base interactions energy: -242.006 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.022 local terms energy: -104.421645 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -337.556571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.556571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.556571 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.699 local terms energy: -92.464749 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -17.721 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -337.506674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506674 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.780 local terms energy: -104.606956 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -315.155301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.155301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.155301 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.051 local terms energy: -105.095370 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -17.317 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -323.720981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720981 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.437 local terms energy: -108.345230 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -22.691 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -164.694797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.694797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.694797 (E_RNA) where: Base-Base interactions energy: -93.422 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.516 local terms energy: -70.757009 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: 1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -123.802810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.802810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.802810 (E_RNA) where: Base-Base interactions energy: -46.148 where: short stacking energy: -33.299 Base-Backbone interact. energy: -1.164 local terms energy: -76.490063 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -114.777274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777274 (E_RNA) where: Base-Base interactions energy: -43.442 where: short stacking energy: -40.419 Base-Backbone interact. energy: -0.149 local terms energy: -71.186393 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -6.183 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -377.168338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.168338 (E_RNA) where: Base-Base interactions energy: -263.125 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.125 local terms energy: -113.918319 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -348.069024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.069024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.069024 (E_RNA) where: Base-Base interactions energy: -235.257 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.892 local terms energy: -111.919438 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -362.375466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.375466 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -94.211 Base-Backbone interact. energy: -0.156 local terms energy: -111.183067 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -337.853718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.853718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.853718 (E_RNA) where: Base-Base interactions energy: -225.398 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.124 local terms energy: -112.330999 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -17.981 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -345.381377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.381377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.381377 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.023 local terms energy: -110.204043 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -317.301119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.301119 (E_RNA) where: Base-Base interactions energy: -201.746 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.079 local terms energy: -115.476300 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -313.922720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.922720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922720 (E_RNA) where: Base-Base interactions energy: -217.975 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.202 local terms energy: -95.744954 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.092 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -180.595568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.595568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.595568 (E_RNA) where: Base-Base interactions energy: -100.072 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.639 local terms energy: -79.883682 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -123.683545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.683545 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -37.292 Base-Backbone interact. energy: 0.649 local terms energy: -78.986348 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -0.735 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -113.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.033376 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.666 local terms energy: -81.873383 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -0.674 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -378.190952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190952 (E_RNA) where: Base-Base interactions energy: -272.088 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.295 local terms energy: -105.808120 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -11.806 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -373.762834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.762834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.762834 (E_RNA) where: Base-Base interactions energy: -251.327 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.886 local terms energy: -121.550299 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -346.626706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.626706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626706 (E_RNA) where: Base-Base interactions energy: -231.110 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.014 local terms energy: -115.502188 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -346.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.612095 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.018 local terms energy: -119.930901 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.521 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -335.576996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.576996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.576996 (E_RNA) where: Base-Base interactions energy: -227.932 where: short stacking energy: -106.560 Base-Backbone interact. energy: 0.895 local terms energy: -108.540360 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.580 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -319.982877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.982877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.982877 (E_RNA) where: Base-Base interactions energy: -217.477 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.123 local terms energy: -102.383114 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.877 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -309.907423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.907423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.907423 (E_RNA) where: Base-Base interactions energy: -213.003 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.129 local terms energy: -96.775320 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -192.567169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.567169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.567169 (E_RNA) where: Base-Base interactions energy: -99.454 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.233 local terms energy: -92.879952 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -126.949751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.949751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.949751 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.066 local terms energy: -73.316191 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -107.723479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.723479 (E_RNA) where: Base-Base interactions energy: -54.108 where: short stacking energy: -41.522 Base-Backbone interact. energy: 1.180 local terms energy: -54.795551 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -1.781 tors. eta vs tors. theta energy: 2.133 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -386.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217045 (E_RNA) where: Base-Base interactions energy: -275.867 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.169 local terms energy: -110.180663 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -369.339408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.339408 (E_RNA) where: Base-Base interactions energy: -258.813 where: short stacking energy: -102.294 Base-Backbone interact. energy: -2.570 local terms energy: -107.955992 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -349.466118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.466118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.466118 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.743 local terms energy: -112.098068 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -337.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203284 (E_RNA) where: Base-Base interactions energy: -229.274 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.050 local terms energy: -107.879803 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -327.136791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.136791 (E_RNA) where: Base-Base interactions energy: -222.608 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.213 local terms energy: -104.315021 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -330.950455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950455 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.933 local terms energy: -100.270579 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -29.296 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: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -313.146786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.146786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.146786 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.034 local terms energy: -95.505404 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -194.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.685888 (E_RNA) where: Base-Base interactions energy: -123.860 where: short stacking energy: -58.334 Base-Backbone interact. energy: 0.593 local terms energy: -71.419226 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -2.985 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: 226 Temperature: 1.300000 Total energy: -124.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.381529 (E_RNA) where: Base-Base interactions energy: -45.658 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.475 local terms energy: -78.249039 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -0.140 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -107.456748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.456748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.456748 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -40.197 Base-Backbone interact. energy: -0.113 local terms energy: -67.147046 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -388.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.384374 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.277 local terms energy: -120.254307 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -366.064050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.064050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.064050 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.217 local terms energy: -113.975537 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -27.417 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: 227 Temperature: 1.000000 Total energy: -348.359639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.359639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359639 (E_RNA) where: Base-Base interactions energy: -238.941 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.009 local terms energy: -109.409009 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -341.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.928434 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.532 local terms energy: -108.784324 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -328.117554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117554 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.075 local terms energy: -106.762263 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -318.726610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.726610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.726610 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.193 local terms energy: -106.483195 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -321.071609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.071609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.071609 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.821 local terms energy: -104.181306 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -192.116803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.116803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.116803 (E_RNA) where: Base-Base interactions energy: -111.138 where: short stacking energy: -70.255 Base-Backbone interact. energy: -2.179 local terms energy: -78.800121 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -141.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.934739 (E_RNA) where: Base-Base interactions energy: -71.083 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.230 local terms energy: -70.621418 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -9.746 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -112.590396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590396 (E_RNA) where: Base-Base interactions energy: -36.800 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.411 local terms energy: -75.378920 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -1.349 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -392.064210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.064210 (E_RNA) where: Base-Base interactions energy: -275.063 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.366 local terms energy: -116.635307 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.940 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: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -362.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724201 (E_RNA) where: Base-Base interactions energy: -254.893 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.750 local terms energy: -107.081101 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -334.821946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.821946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.821946 (E_RNA) where: Base-Base interactions energy: -232.745 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.272 local terms energy: -101.805525 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -339.897227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.897227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.897227 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.412 local terms energy: -110.634793 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -336.017157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.017157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017157 (E_RNA) where: Base-Base interactions energy: -227.077 where: short stacking energy: -103.000 Base-Backbone interact. energy: 0.815 local terms energy: -109.755615 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.296 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -327.333158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.333158 (E_RNA) where: Base-Base interactions energy: -224.537 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.210 local terms energy: -102.585321 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -310.689884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.689884 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -93.297 Base-Backbone interact. energy: -0.137 local terms energy: -93.144459 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -183.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.282658 (E_RNA) where: Base-Base interactions energy: -108.370 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.225 local terms energy: -74.688351 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -127.948092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.948092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.948092 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.413 local terms energy: -83.531281 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -9.316 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -114.304539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.304539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304539 (E_RNA) where: Base-Base interactions energy: -50.192 where: short stacking energy: -32.118 Base-Backbone interact. energy: 0.067 local terms energy: -64.178767 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -379.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.903326 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.699 local terms energy: -116.344329 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -344.561598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.561598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.561598 (E_RNA) where: Base-Base interactions energy: -230.012 where: short stacking energy: -101.208 Base-Backbone interact. energy: 0.283 local terms energy: -114.832268 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.374 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: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -357.863806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.863806 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.273 local terms energy: -112.515393 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -342.605749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.605749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.605749 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.136 local terms energy: -112.928277 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -31.050 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -321.448403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.448403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448403 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.238 local terms energy: -105.533174 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -317.202910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202910 (E_RNA) where: Base-Base interactions energy: -214.920 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.606 local terms energy: -101.677220 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.423 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -300.088626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.088626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088626 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.171 local terms energy: -102.788187 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -24.515 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -188.548826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.548826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548826 (E_RNA) where: Base-Base interactions energy: -100.151 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.146 local terms energy: -88.252115 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -121.977798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.977798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.977798 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.293 local terms energy: -72.873862 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -4.770 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -114.577154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.577154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.577154 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -31.723 Base-Backbone interact. energy: -1.833 local terms energy: -58.726204 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: 8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -358.104688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104688 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -110.119 Base-Backbone interact. energy: -1.246 local terms energy: -117.312448 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -375.381939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.381939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381939 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.183 local terms energy: -108.662990 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -363.234852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.234852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234852 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.659 local terms energy: -95.065340 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -23.364 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -339.302207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.302207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.302207 (E_RNA) where: Base-Base interactions energy: -232.499 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.087 local terms energy: -106.716539 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -30.565 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: 230 Temperature: 1.100000 Total energy: -341.357832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357832 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.480 local terms energy: -104.561063 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -316.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120679 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -89.980 Base-Backbone interact. energy: 0.570 local terms energy: -108.001949 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -305.869745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.869745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.869745 (E_RNA) where: Base-Base interactions energy: -210.728 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.016 local terms energy: -95.126068 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -186.827254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.827254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.827254 (E_RNA) where: Base-Base interactions energy: -109.328 where: short stacking energy: -64.045 Base-Backbone interact. energy: -1.724 local terms energy: -75.775740 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -106.343481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.343481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.343481 (E_RNA) where: Base-Base interactions energy: -43.396 where: short stacking energy: -37.167 Base-Backbone interact. energy: -2.872 local terms energy: -60.075703 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -9.186 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: 4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -114.598304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598304 (E_RNA) where: Base-Base interactions energy: -39.797 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.422 local terms energy: -74.379854 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -363.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825100 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.344 local terms energy: -121.807270 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -376.291325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.291325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.291325 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.807 local terms energy: -113.641930 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -354.014727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014727 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.540 local terms energy: -102.382138 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -340.687781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.687781 (E_RNA) where: Base-Base interactions energy: -233.217 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.176 local terms energy: -107.294090 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -325.365852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.365852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.365852 (E_RNA) where: Base-Base interactions energy: -212.513 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.100 local terms energy: -112.753494 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.502 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: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -318.207665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207665 (E_RNA) where: Base-Base interactions energy: -215.586 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.104 local terms energy: -102.518363 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -305.219565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.219565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.219565 (E_RNA) where: Base-Base interactions energy: -210.493 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.927 local terms energy: -93.799329 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.271 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -171.362893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.362893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.362893 (E_RNA) where: Base-Base interactions energy: -105.119 where: short stacking energy: -67.195 Base-Backbone interact. energy: 0.547 local terms energy: -66.790512 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -113.141855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.141855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.141855 (E_RNA) where: Base-Base interactions energy: -48.890 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.209 local terms energy: -64.042380 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: 1.460 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -103.548395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.548395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.548395 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -34.831 Base-Backbone interact. energy: -0.889 local terms energy: -65.490380 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -390.314247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.314247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.314247 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.653 local terms energy: -125.608058 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -360.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.079158 (E_RNA) where: Base-Base interactions energy: -244.588 where: short stacking energy: -122.648 Base-Backbone interact. energy: -1.427 local terms energy: -114.063409 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -32.229 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: 232 Temperature: 1.000000 Total energy: -348.248473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.248473 (E_RNA) where: Base-Base interactions energy: -228.103 where: short stacking energy: -108.937 Base-Backbone interact. energy: -0.033 local terms energy: -120.112721 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -372.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.469667 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.694 local terms energy: -108.583328 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -324.497223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.497223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.497223 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.712 local terms energy: -103.146473 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -318.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.007005 (E_RNA) where: Base-Base interactions energy: -223.354 where: short stacking energy: -92.813 Base-Backbone interact. energy: 1.961 local terms energy: -96.614272 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -24.795 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -272.708547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.708547 (E_RNA) where: Base-Base interactions energy: -171.249 where: short stacking energy: -70.426 Base-Backbone interact. energy: 0.445 local terms energy: -101.904846 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -197.914903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.914903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.914903 (E_RNA) where: Base-Base interactions energy: -116.798 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.190 local terms energy: -80.927208 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -116.913668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.913668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.913668 (E_RNA) where: Base-Base interactions energy: -49.877 where: short stacking energy: -49.877 Base-Backbone interact. energy: 0.912 local terms energy: -67.948645 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -121.524112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.524112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524112 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -44.163 Base-Backbone interact. energy: -0.083 local terms energy: -68.107223 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -377.592779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.592779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592779 (E_RNA) where: Base-Base interactions energy: -260.314 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.271 local terms energy: -117.006882 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.217 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -348.497741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497741 (E_RNA) where: Base-Base interactions energy: -236.113 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.522 local terms energy: -111.862651 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -341.019631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.019631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.019631 (E_RNA) where: Base-Base interactions energy: -229.014 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.879 local terms energy: -111.126652 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -28.853 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -362.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695157 (E_RNA) where: Base-Base interactions energy: -265.482 where: short stacking energy: -101.773 Base-Backbone interact. energy: 0.164 local terms energy: -97.376354 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -307.730243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.730243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.730243 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.011 local terms energy: -100.447005 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -328.546732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546732 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.641 local terms energy: -102.979915 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -23.388 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -299.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.226848 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.381 local terms energy: -95.001599 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -181.558442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.558442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.558442 (E_RNA) where: Base-Base interactions energy: -92.134 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.149 local terms energy: -89.274658 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -134.858336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.858336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.858336 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -57.048 Base-Backbone interact. energy: 3.556 local terms energy: -68.340533 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.079184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.079184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.079184 (E_RNA) where: Base-Base interactions energy: -30.721 where: short stacking energy: -26.635 Base-Backbone interact. energy: -0.298 local terms energy: -75.059780 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -385.571702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.571702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.571702 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.294 local terms energy: -116.990777 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.663 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -347.188680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.188680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.188680 (E_RNA) where: Base-Base interactions energy: -234.737 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.580 local terms energy: -111.871568 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -357.605347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.605347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605347 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.480 local terms energy: -112.871722 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -335.918157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.918157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918157 (E_RNA) where: Base-Base interactions energy: -233.256 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.409 local terms energy: -102.252681 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.539 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -320.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866208 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -89.064 Base-Backbone interact. energy: -1.133 local terms energy: -100.958569 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -328.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.527737 (E_RNA) where: Base-Base interactions energy: -219.861 where: short stacking energy: -88.223 Base-Backbone interact. energy: -0.058 local terms energy: -108.608644 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.596 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -316.454552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.454552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.454552 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -92.896 Base-Backbone interact. energy: 0.753 local terms energy: -99.122404 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -19.742 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -180.144033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.144033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.144033 (E_RNA) where: Base-Base interactions energy: -98.812 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.147 local terms energy: -81.185380 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -132.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.441217 (E_RNA) where: Base-Base interactions energy: -50.549 where: short stacking energy: -36.892 Base-Backbone interact. energy: 0.609 local terms energy: -82.500525 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -9.673 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -121.350785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.350785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.350785 (E_RNA) where: Base-Base interactions energy: -57.696 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.468 local terms energy: -63.187077 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -374.565682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.565682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.565682 (E_RNA) where: Base-Base interactions energy: -254.532 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.082 local terms energy: -119.951739 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -372.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.304010 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.422 local terms energy: -112.796313 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.041 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -339.890216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890216 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -92.764 Base-Backbone interact. energy: -0.222 local terms energy: -104.728590 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -332.323309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.323309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.323309 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.760 local terms energy: -111.789454 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -20.676 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -334.971462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.971462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.971462 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -107.802 Base-Backbone interact. energy: 0.999 local terms energy: -109.590128 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -25.890 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -319.666125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.666125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.666125 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.102 local terms energy: -95.028225 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -303.112152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.112152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.112152 (E_RNA) where: Base-Base interactions energy: -206.607 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.757 local terms energy: -95.748034 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -19.664 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -196.742404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.742404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.742404 (E_RNA) where: Base-Base interactions energy: -105.230 where: short stacking energy: -62.848 Base-Backbone interact. energy: -0.133 local terms energy: -91.379758 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -143.621472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.621472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.621472 (E_RNA) where: Base-Base interactions energy: -63.300 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.143 local terms energy: -80.179024 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -13.358 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -107.380603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.380603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.380603 (E_RNA) where: Base-Base interactions energy: -40.946 where: short stacking energy: -31.001 Base-Backbone interact. energy: 0.147 local terms energy: -66.581447 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -380.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963446 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -100.383 Base-Backbone interact. energy: 1.822 local terms energy: -121.748216 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -388.399048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.399048 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.686 local terms energy: -124.522636 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -335.791935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791935 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -100.122 Base-Backbone interact. energy: 0.068 local terms energy: -109.426886 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -334.292975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.292975 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -98.935 Base-Backbone interact. energy: -0.146 local terms energy: -116.476615 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.820 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -319.777946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777946 (E_RNA) where: Base-Base interactions energy: -215.859 where: short stacking energy: -92.766 Base-Backbone interact. energy: -1.013 local terms energy: -102.905402 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.986 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -327.496553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496553 (E_RNA) where: Base-Base interactions energy: -220.858 where: short stacking energy: -90.172 Base-Backbone interact. energy: 1.610 local terms energy: -108.248505 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -313.823576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.823576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.823576 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -92.801 Base-Backbone interact. energy: -0.117 local terms energy: -98.889986 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -20.944 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -183.978109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.978109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.978109 (E_RNA) where: Base-Base interactions energy: -100.697 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.894 local terms energy: -82.386784 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -9.535 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -127.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.512949 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -40.586 Base-Backbone interact. energy: -0.171 local terms energy: -72.234833 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -128.079867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.079867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.079867 (E_RNA) where: Base-Base interactions energy: -61.340 where: short stacking energy: -46.159 Base-Backbone interact. energy: 0.922 local terms energy: -67.661891 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -382.807165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.807165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.807165 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.316 local terms energy: -112.130249 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.649 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -375.117796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117796 (E_RNA) where: Base-Base interactions energy: -259.427 where: short stacking energy: -106.950 Base-Backbone interact. energy: -0.234 local terms energy: -115.456985 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -342.386231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.386231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.386231 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.269 local terms energy: -115.080690 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -318.978004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978004 (E_RNA) where: Base-Base interactions energy: -204.651 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.846 local terms energy: -113.481954 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -324.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.269887 (E_RNA) where: Base-Base interactions energy: -209.083 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.041 local terms energy: -115.145680 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -321.761402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.761402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.761402 (E_RNA) where: Base-Base interactions energy: -212.193 where: short stacking energy: -87.477 Base-Backbone interact. energy: -0.829 local terms energy: -108.739250 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -306.655302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655302 (E_RNA) where: Base-Base interactions energy: -204.410 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.772 local terms energy: -101.473392 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -12.873 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -135.686008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.686008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.686008 (E_RNA) where: Base-Base interactions energy: -66.177 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.763 local terms energy: -68.745785 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -171.109258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.109258 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -48.428 Base-Backbone interact. energy: -1.722 local terms energy: -76.919531 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -2.921 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -108.852731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852731 (E_RNA) where: Base-Base interactions energy: -35.993 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.240 local terms energy: -72.619657 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: 2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -386.287880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287880 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.362 local terms energy: -119.854223 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -373.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.260645 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.362 local terms energy: -116.634248 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -341.917433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.917433 (E_RNA) where: Base-Base interactions energy: -224.590 where: short stacking energy: -101.337 Base-Backbone interact. energy: 0.285 local terms energy: -117.613046 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.920 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -335.595164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.595164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595164 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.063 local terms energy: -101.466818 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -330.372232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.372232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372232 (E_RNA) where: Base-Base interactions energy: -221.008 where: short stacking energy: -104.823 Base-Backbone interact. energy: 0.016 local terms energy: -109.381105 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -306.777654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.777654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.777654 (E_RNA) where: Base-Base interactions energy: -210.463 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.220 local terms energy: -96.093954 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -309.651863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.651863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.651863 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -86.244 Base-Backbone interact. energy: -0.437 local terms energy: -95.714613 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -131.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567893 (E_RNA) where: Base-Base interactions energy: -71.755 where: short stacking energy: -44.235 Base-Backbone interact. energy: -0.687 local terms energy: -59.125779 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -8.943 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -123.076961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.076961 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -36.198 Base-Backbone interact. energy: 2.620 local terms energy: -65.050502 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -161.727530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.727530 (E_RNA) where: Base-Base interactions energy: -86.622 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.181 local terms energy: -74.925030 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.162258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.162258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.162258 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.629 local terms energy: -120.364348 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -370.425013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425013 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.466 local terms energy: -107.152373 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -347.091115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.091115 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -100.528 Base-Backbone interact. energy: -0.124 local terms energy: -111.110044 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -348.020794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.020794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.020794 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -99.262 Base-Backbone interact. energy: -0.475 local terms energy: -112.825393 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.138 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -335.092976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092976 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.144 local terms energy: -109.804926 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -319.764523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.764523 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -100.545 Base-Backbone interact. energy: -1.714 local terms energy: -103.118315 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -303.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.708210 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -83.354 Base-Backbone interact. energy: -0.690 local terms energy: -101.207851 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -132.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.844255 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.409 local terms energy: -81.240521 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -134.121956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.121956 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -52.548 Base-Backbone interact. energy: 0.388 local terms energy: -73.199347 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -104.445000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.445000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445000 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -43.320 Base-Backbone interact. energy: -0.295 local terms energy: -60.830018 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -378.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297195 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.794 local terms energy: -108.492817 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -386.880368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880368 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.230 local terms energy: -118.750743 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -31.590 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -351.445547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.445547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.445547 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.192 local terms energy: -111.626069 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.801 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -323.173126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.173126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.173126 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.353 local terms energy: -96.342815 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -331.077073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077073 (E_RNA) where: Base-Base interactions energy: -231.627 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.058 local terms energy: -99.392517 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.073 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -311.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.167989 (E_RNA) where: Base-Base interactions energy: -212.171 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.153 local terms energy: -98.843707 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.067 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -308.093223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.093223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.093223 (E_RNA) where: Base-Base interactions energy: -218.779 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.134 local terms energy: -89.180159 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -158.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.475624 (E_RNA) where: Base-Base interactions energy: -79.596 where: short stacking energy: -42.145 Base-Backbone interact. energy: 2.683 local terms energy: -81.562914 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -8.056 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -127.571689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.571689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.571689 (E_RNA) where: Base-Base interactions energy: -50.818 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.379 local terms energy: -76.374943 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -6.989 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -150.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.832446 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -40.926 Base-Backbone interact. energy: 0.069 local terms energy: -69.843625 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -378.776225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.776225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.776225 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.174 local terms energy: -112.068751 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.213 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -386.444311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.444311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.444311 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -106.560 Base-Backbone interact. energy: -0.757 local terms energy: -116.671834 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -350.902040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.902040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.902040 (E_RNA) where: Base-Base interactions energy: -241.853 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.160 local terms energy: -108.888941 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -338.416660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.416660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.416660 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.026 local terms energy: -112.925622 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -313.983004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.983004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.983004 (E_RNA) where: Base-Base interactions energy: -217.018 where: short stacking energy: -96.205 Base-Backbone interact. energy: 1.012 local terms energy: -97.976230 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -317.752976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.752976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752976 (E_RNA) where: Base-Base interactions energy: -210.843 where: short stacking energy: -102.072 Base-Backbone interact. energy: 0.472 local terms energy: -107.381474 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -308.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.146529 (E_RNA) where: Base-Base interactions energy: -203.956 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.018 local terms energy: -104.172324 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -138.900516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.900516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.900516 (E_RNA) where: Base-Base interactions energy: -58.916 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.330 local terms energy: -79.654826 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -11.681 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -133.909209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.909209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.909209 (E_RNA) where: Base-Base interactions energy: -63.606 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.605 local terms energy: -69.698256 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -7.879 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -117.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.329948 (E_RNA) where: Base-Base interactions energy: -40.428 where: short stacking energy: -40.428 Base-Backbone interact. energy: 0.087 local terms energy: -76.989065 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -388.914947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914947 (E_RNA) where: Base-Base interactions energy: -271.979 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.284 local terms energy: -116.651651 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -28.715 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -375.291632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.291632 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.265 local terms energy: -117.016017 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -341.506681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.506681 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -105.029 Base-Backbone interact. energy: 0.197 local terms energy: -112.617186 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -346.568683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.568683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.568683 (E_RNA) where: Base-Base interactions energy: -230.624 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.099 local terms energy: -115.845262 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -309.274320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.274320 (E_RNA) where: Base-Base interactions energy: -208.545 where: short stacking energy: -87.675 Base-Backbone interact. energy: 0.462 local terms energy: -101.190969 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -308.221423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.221423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.221423 (E_RNA) where: Base-Base interactions energy: -205.643 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.106 local terms energy: -102.473008 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.767 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -305.177550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177550 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.123 local terms energy: -94.694146 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -18.531 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -145.660350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.660350 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -64.767 Base-Backbone interact. energy: -0.229 local terms energy: -75.869498 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -108.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.433941 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -38.313 Base-Backbone interact. energy: 0.162 local terms energy: -64.444535 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -112.767681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767681 (E_RNA) where: Base-Base interactions energy: -46.393 where: short stacking energy: -27.233 Base-Backbone interact. energy: 0.131 local terms energy: -66.505991 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 2.964 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -385.663130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663130 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.362 local terms energy: -116.721696 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -364.992246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.992246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.992246 (E_RNA) where: Base-Base interactions energy: -252.216 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.372 local terms energy: -112.403933 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -342.587392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.587392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.587392 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.035 local terms energy: -108.602116 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -327.448170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.448170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.448170 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -90.357 Base-Backbone interact. energy: 1.093 local terms energy: -111.920066 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -335.601416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601416 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -104.275 Base-Backbone interact. energy: -0.819 local terms energy: -104.894535 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -321.747706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.747706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.747706 (E_RNA) where: Base-Base interactions energy: -208.070 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.126 local terms energy: -113.551274 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -28.950 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -306.663463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.663463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.663463 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -93.036 Base-Backbone interact. energy: -0.972 local terms energy: -97.230686 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -163.662144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.662144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.662144 (E_RNA) where: Base-Base interactions energy: -81.736 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.643 local terms energy: -81.283133 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -11.657 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -120.263749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263749 (E_RNA) where: Base-Base interactions energy: -49.068 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.470 local terms energy: -70.725223 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -119.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.362462 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.101 local terms energy: -79.784024 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -11.463 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: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -380.248728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.248728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.248728 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.220 local terms energy: -111.578672 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -364.831971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831971 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.175 local terms energy: -110.523520 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.012 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -335.264991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.264991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.264991 (E_RNA) where: Base-Base interactions energy: -222.087 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.294 local terms energy: -112.883925 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -338.018159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.018159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.018159 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.932 local terms energy: -112.376026 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -338.600551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.600551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.600551 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.188 local terms energy: -104.587669 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -311.169672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.169672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169672 (E_RNA) where: Base-Base interactions energy: -214.355 where: short stacking energy: -93.362 Base-Backbone interact. energy: 1.066 local terms energy: -97.881051 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -312.968989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.968989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.968989 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -83.436 Base-Backbone interact. energy: 0.483 local terms energy: -105.513569 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -142.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.730105 (E_RNA) where: Base-Base interactions energy: -72.978 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.183 local terms energy: -69.569339 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.750 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -113.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.819440 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -44.621 Base-Backbone interact. energy: 0.234 local terms energy: -62.423452 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -4.997 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -110.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.257428 (E_RNA) where: Base-Base interactions energy: -32.608 where: short stacking energy: -32.608 Base-Backbone interact. energy: -0.134 local terms energy: -77.515595 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -383.815431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.815431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815431 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.316 local terms energy: -117.513789 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -375.275259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.275259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.275259 (E_RNA) where: Base-Base interactions energy: -265.561 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.673 local terms energy: -109.042086 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -328.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.851613 (E_RNA) where: Base-Base interactions energy: -227.133 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.020 local terms energy: -101.698902 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -346.092522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.092522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.092522 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.121 local terms energy: -115.942481 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -326.058077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.058077 (E_RNA) where: Base-Base interactions energy: -214.472 where: short stacking energy: -88.168 Base-Backbone interact. energy: 0.416 local terms energy: -112.002906 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -317.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.493797 (E_RNA) where: Base-Base interactions energy: -214.292 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.059 local terms energy: -103.143206 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -31.169 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -300.849890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.849890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.849890 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -83.647 Base-Backbone interact. energy: -0.194 local terms energy: -95.141133 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -22.525 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -123.834879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.834879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.834879 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.547 local terms energy: -79.767493 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -148.256552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.256552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.256552 (E_RNA) where: Base-Base interactions energy: -69.636 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.051 local terms energy: -78.569869 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -107.937873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.937873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937873 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.864 local terms energy: -59.063067 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 7.675 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: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -364.772315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.772315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.772315 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.500 local terms energy: -103.633796 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -20.663 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -382.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.390827 (E_RNA) where: Base-Base interactions energy: -269.978 where: short stacking energy: -111.467 Base-Backbone interact. energy: 0.320 local terms energy: -112.732259 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -350.361936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.361936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.361936 (E_RNA) where: Base-Base interactions energy: -244.470 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.223 local terms energy: -105.669638 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -326.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.949470 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.194 local terms energy: -109.879861 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -339.382936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.382936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.382936 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -103.452 Base-Backbone interact. energy: -1.665 local terms energy: -109.375579 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -327.161472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.161472 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.019 local terms energy: -103.306638 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -294.389010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.389010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.389010 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.077 local terms energy: -94.133441 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -152.150893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.150893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.150893 (E_RNA) where: Base-Base interactions energy: -71.748 where: short stacking energy: -60.651 Base-Backbone interact. energy: 0.462 local terms energy: -80.865007 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -132.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.936588 (E_RNA) where: Base-Base interactions energy: -49.772 where: short stacking energy: -48.690 Base-Backbone interact. energy: 0.030 local terms energy: -83.195114 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -116.630617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.630617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.630617 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -36.497 Base-Backbone interact. energy: -0.142 local terms energy: -78.241850 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -379.436525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.436525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436525 (E_RNA) where: Base-Base interactions energy: -264.328 where: short stacking energy: -100.304 Base-Backbone interact. energy: -1.909 local terms energy: -113.199642 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -390.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.732101 (E_RNA) where: Base-Base interactions energy: -277.932 where: short stacking energy: -108.406 Base-Backbone interact. energy: -0.194 local terms energy: -112.606407 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -359.083962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083962 (E_RNA) where: Base-Base interactions energy: -246.401 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.360 local terms energy: -112.322878 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -354.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122876 (E_RNA) where: Base-Base interactions energy: -234.351 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.090 local terms energy: -119.682664 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -33.284 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -328.947802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.947802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.947802 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.289 local terms energy: -101.572759 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -328.086175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.086175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.086175 (E_RNA) where: Base-Base interactions energy: -212.927 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.004 local terms energy: -115.155452 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -294.361486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.361486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.361486 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.415 local terms energy: -87.610377 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -151.237705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.237705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.237705 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -48.405 Base-Backbone interact. energy: -0.068 local terms energy: -76.628698 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -130.009427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.009427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.009427 (E_RNA) where: Base-Base interactions energy: -56.017 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.274 local terms energy: -73.718566 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -117.143633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.143633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.143633 (E_RNA) where: Base-Base interactions energy: -40.307 where: short stacking energy: -36.590 Base-Backbone interact. energy: 0.443 local terms energy: -77.279089 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -1.326 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -389.916075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916075 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.389 local terms energy: -118.016723 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -362.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.223070 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -91.097 Base-Backbone interact. energy: -0.224 local terms energy: -105.017099 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.203 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -360.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.510793 (E_RNA) where: Base-Base interactions energy: -242.505 where: short stacking energy: -115.608 Base-Backbone interact. energy: -2.056 local terms energy: -115.949138 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -348.833103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.833103 (E_RNA) where: Base-Base interactions energy: -227.541 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.002 local terms energy: -121.290799 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -333.643835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.643835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.643835 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.209 local terms energy: -106.584380 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -293.904249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.904249 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.326 local terms energy: -96.058282 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.788 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -300.656455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.656455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.656455 (E_RNA) where: Base-Base interactions energy: -209.397 where: short stacking energy: -93.232 Base-Backbone interact. energy: 0.491 local terms energy: -91.750323 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -21.477 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -123.248500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.248500 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.345 local terms energy: -76.178523 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.030 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -150.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.959706 (E_RNA) where: Base-Base interactions energy: -68.556 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.496 local terms energy: -81.907382 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -105.204649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204649 (E_RNA) where: Base-Base interactions energy: -31.758 where: short stacking energy: -31.758 Base-Backbone interact. energy: -0.341 local terms energy: -73.105826 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -383.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838184 (E_RNA) where: Base-Base interactions energy: -270.490 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.594 local terms energy: -112.753460 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -366.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.980518 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.432 local terms energy: -110.028101 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -352.636069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.636069 (E_RNA) where: Base-Base interactions energy: -232.054 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.063 local terms energy: -120.519159 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -342.961391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.961391 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.063 local terms energy: -112.209435 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -322.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.260328 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -96.272 Base-Backbone interact. energy: 1.094 local terms energy: -99.618772 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -316.841760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.841760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.841760 (E_RNA) where: Base-Base interactions energy: -224.607 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.102 local terms energy: -92.132024 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -315.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.333313 (E_RNA) where: Base-Base interactions energy: -214.269 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.449 local terms energy: -100.615477 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -118.207295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.207295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.207295 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -39.432 Base-Backbone interact. energy: 2.017 local terms energy: -79.397766 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -0.310 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -122.795330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.795330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.795330 (E_RNA) where: Base-Base interactions energy: -48.702 where: short stacking energy: -47.168 Base-Backbone interact. energy: 0.337 local terms energy: -74.429985 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -125.675419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.675419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.675419 (E_RNA) where: Base-Base interactions energy: -52.350 where: short stacking energy: -51.616 Base-Backbone interact. energy: -0.381 local terms energy: -72.944260 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -370.259973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259973 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -100.411 Base-Backbone interact. energy: 0.073 local terms energy: -109.973032 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.374 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -385.771220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.771220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.771220 (E_RNA) where: Base-Base interactions energy: -271.674 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.298 local terms energy: -113.799404 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -348.067333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.067333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.067333 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.009 local terms energy: -113.936318 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -347.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.153761 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.320 local terms energy: -115.053736 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -333.242420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.242420 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -98.141 Base-Backbone interact. energy: 1.154 local terms energy: -93.998131 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -25.156 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -323.609325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.609325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.609325 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -97.102 Base-Backbone interact. energy: 0.835 local terms energy: -94.757777 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.606 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -307.699765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.699765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.699765 (E_RNA) where: Base-Base interactions energy: -207.376 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.117 local terms energy: -100.206585 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -19.685 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -131.092831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.092831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.092831 (E_RNA) where: Base-Base interactions energy: -45.818 where: short stacking energy: -33.718 Base-Backbone interact. energy: 2.387 local terms energy: -87.661934 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -121.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.363082 (E_RNA) where: Base-Base interactions energy: -47.178 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.099 local terms energy: -74.086210 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -113.483875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.483875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.483875 (E_RNA) where: Base-Base interactions energy: -52.735 where: short stacking energy: -35.304 Base-Backbone interact. energy: -0.514 local terms energy: -60.235508 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -8.219 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -380.646066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.646066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646066 (E_RNA) where: Base-Base interactions energy: -268.015 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.921 local terms energy: -111.710224 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.636 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -381.774237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.774237 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.840 local terms energy: -116.594640 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -344.730899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730899 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.074 local terms energy: -111.401718 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -343.055888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.055888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055888 (E_RNA) where: Base-Base interactions energy: -226.436 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.018 local terms energy: -116.601896 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -322.887810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887810 (E_RNA) where: Base-Base interactions energy: -218.854 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.200 local terms energy: -103.833581 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -346.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.396724 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.094 local terms energy: -120.011400 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -315.577823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.577823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577823 (E_RNA) where: Base-Base interactions energy: -214.978 where: short stacking energy: -93.565 Base-Backbone interact. energy: 0.501 local terms energy: -101.100057 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -136.326952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.326952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.326952 (E_RNA) where: Base-Base interactions energy: -59.369 where: short stacking energy: -43.365 Base-Backbone interact. energy: 0.009 local terms energy: -76.967235 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -129.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.079151 (E_RNA) where: Base-Base interactions energy: -53.547 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.667 local terms energy: -74.865811 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -150.104050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.104050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.104050 (E_RNA) where: Base-Base interactions energy: -85.057 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.268 local terms energy: -64.779265 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -385.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409809 (E_RNA) where: Base-Base interactions energy: -272.376 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.085 local terms energy: -112.949111 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -367.397825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.397825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.397825 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.238 local terms energy: -106.740519 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -339.696966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.696966 (E_RNA) where: Base-Base interactions energy: -235.911 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.873 local terms energy: -102.912836 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -330.942753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.942753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.942753 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -96.491 Base-Backbone interact. energy: 0.180 local terms energy: -107.094284 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -331.036512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036512 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.078 local terms energy: -105.965118 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -318.284422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.284422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.284422 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.285 local terms energy: -95.946241 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -315.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.728347 (E_RNA) where: Base-Base interactions energy: -218.148 where: short stacking energy: -106.169 Base-Backbone interact. energy: 0.679 local terms energy: -98.260087 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.052 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -141.058134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.058134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.058134 (E_RNA) where: Base-Base interactions energy: -68.466 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.432 local terms energy: -72.160659 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -168.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.617356 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -58.598 Base-Backbone interact. energy: -0.576 local terms energy: -69.429329 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -9.515 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: 252 Temperature: 1.350000 Total energy: -108.498968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498968 (E_RNA) where: Base-Base interactions energy: -39.702 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.237 local terms energy: -68.560164 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -388.130727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.130727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.130727 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.227 local terms energy: -122.407482 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -374.860672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.860672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.860672 (E_RNA) where: Base-Base interactions energy: -259.804 where: short stacking energy: -101.735 Base-Backbone interact. energy: 1.424 local terms energy: -116.481232 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -337.856714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.856714 (E_RNA) where: Base-Base interactions energy: -223.779 where: short stacking energy: -106.142 Base-Backbone interact. energy: 0.917 local terms energy: -114.994455 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -328.286407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.286407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286407 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -89.318 Base-Backbone interact. energy: -1.034 local terms energy: -106.617998 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -333.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.236714 (E_RNA) where: Base-Base interactions energy: -224.892 where: short stacking energy: -95.218 Base-Backbone interact. energy: -0.697 local terms energy: -107.647549 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -317.203130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.203130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.203130 (E_RNA) where: Base-Base interactions energy: -215.603 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.100 local terms energy: -101.499956 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -316.940599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.940599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940599 (E_RNA) where: Base-Base interactions energy: -218.578 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.211 local terms energy: -98.152445 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -125.397927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.397927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.397927 (E_RNA) where: Base-Base interactions energy: -57.430 where: short stacking energy: -36.429 Base-Backbone interact. energy: -0.293 local terms energy: -67.674667 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -130.266805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.266805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.266805 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -27.826 Base-Backbone interact. energy: -1.013 local terms energy: -59.887261 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: 7.430 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -147.966605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.966605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.966605 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -43.499 Base-Backbone interact. energy: -0.452 local terms energy: -76.101372 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -5.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -383.305154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.305154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305154 (E_RNA) where: Base-Base interactions energy: -266.092 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.292 local terms energy: -116.921048 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -18.676 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: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -365.812874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.812874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812874 (E_RNA) where: Base-Base interactions energy: -254.151 where: short stacking energy: -102.940 Base-Backbone interact. energy: -1.401 local terms energy: -110.260918 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -338.538383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.538383 (E_RNA) where: Base-Base interactions energy: -223.304 where: short stacking energy: -104.479 Base-Backbone interact. energy: -0.013 local terms energy: -115.221410 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -345.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.684153 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.198 local terms energy: -122.473808 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.277 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -329.245326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.245326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245326 (E_RNA) where: Base-Base interactions energy: -226.395 where: short stacking energy: -93.488 Base-Backbone interact. energy: 1.006 local terms energy: -103.856353 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.746 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -317.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894653 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.104 local terms energy: -96.866792 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -13.709 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -324.493743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.493743 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.253 local terms energy: -100.521780 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -14.520 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -168.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.928576 (E_RNA) where: Base-Base interactions energy: -91.120 where: short stacking energy: -65.019 Base-Backbone interact. energy: 0.034 local terms energy: -77.841879 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -13.253 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -125.552653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.552653 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -49.882 Base-Backbone interact. energy: 1.008 local terms energy: -75.448152 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -141.424240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.424240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.424240 (E_RNA) where: Base-Base interactions energy: -75.839 where: short stacking energy: -45.483 Base-Backbone interact. energy: -0.236 local terms energy: -65.349622 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -377.983105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983105 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.203 local terms energy: -115.882392 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -30.788 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -363.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.476919 (E_RNA) where: Base-Base interactions energy: -250.887 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.274 local terms energy: -112.315334 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -344.667892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.667892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667892 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.872 local terms energy: -107.572559 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -336.568731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.568731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.568731 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.027 local terms energy: -109.210662 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -327.408248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.408248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.408248 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.069 local terms energy: -99.140590 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -322.754913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754913 (E_RNA) where: Base-Base interactions energy: -218.858 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.677 local terms energy: -103.220350 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.414 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -295.270717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.270717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.270717 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.476 local terms energy: -96.962499 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -168.683859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.683859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.683859 (E_RNA) where: Base-Base interactions energy: -106.991 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.153 local terms energy: -61.539829 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -116.420608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.420608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.420608 (E_RNA) where: Base-Base interactions energy: -46.112 where: short stacking energy: -42.442 Base-Backbone interact. energy: -0.450 local terms energy: -69.858305 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -136.371027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.371027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.371027 (E_RNA) where: Base-Base interactions energy: -67.997 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.143 local terms energy: -68.230854 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -367.256887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.256887 (E_RNA) where: Base-Base interactions energy: -260.397 where: short stacking energy: -96.772 Base-Backbone interact. energy: 0.021 local terms energy: -106.880692 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -386.037360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.037360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.037360 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -111.578 Base-Backbone interact. energy: 0.451 local terms energy: -113.286218 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -339.448065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448065 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.194 local terms energy: -108.378847 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -16.726 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -336.389055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.389055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.389055 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -106.998 Base-Backbone interact. energy: 0.267 local terms energy: -110.132412 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -327.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.570639 (E_RNA) where: Base-Base interactions energy: -220.582 where: short stacking energy: -100.085 Base-Backbone interact. energy: -1.408 local terms energy: -105.580206 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -317.042572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.042572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.042572 (E_RNA) where: Base-Base interactions energy: -210.162 where: short stacking energy: -94.071 Base-Backbone interact. energy: -0.220 local terms energy: -106.660632 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -275.379763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379763 (E_RNA) where: Base-Base interactions energy: -177.428 where: short stacking energy: -79.756 Base-Backbone interact. energy: 0.107 local terms energy: -98.058730 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -134.689444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.689444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689444 (E_RNA) where: Base-Base interactions energy: -61.253 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.091 local terms energy: -73.345245 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -137.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.375305 (E_RNA) where: Base-Base interactions energy: -65.228 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.308 local terms energy: -71.839627 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -105.763039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.763039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.763039 (E_RNA) where: Base-Base interactions energy: -40.904 where: short stacking energy: -40.904 Base-Backbone interact. energy: 0.435 local terms energy: -65.294357 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -370.715801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.715801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.715801 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.199 local terms energy: -112.314665 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -377.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008477 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -103.795 Base-Backbone interact. energy: 0.429 local terms energy: -114.419265 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -354.656394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.656394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.656394 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.122 local terms energy: -116.799123 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -352.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.613930 (E_RNA) where: Base-Base interactions energy: -241.661 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.632 local terms energy: -110.321289 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -329.380821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.380821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.380821 (E_RNA) where: Base-Base interactions energy: -225.052 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.425 local terms energy: -103.904645 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -327.794902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.794902 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.605 local terms energy: -102.919158 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.164 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -290.287665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.287665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.287665 (E_RNA) where: Base-Base interactions energy: -199.206 where: short stacking energy: -76.885 Base-Backbone interact. energy: 0.228 local terms energy: -91.309880 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.519 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -116.726062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.726062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726062 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -40.412 Base-Backbone interact. energy: 0.366 local terms energy: -75.669506 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -114.893929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.893929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.893929 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.154 local terms energy: -66.259316 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -110.574113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.574113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574113 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.514 local terms energy: -68.994215 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: 4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -375.647711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.647711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.647711 (E_RNA) where: Base-Base interactions energy: -269.907 where: short stacking energy: -102.909 Base-Backbone interact. energy: -1.211 local terms energy: -104.529200 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -372.689779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689779 (E_RNA) where: Base-Base interactions energy: -256.780 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.088 local terms energy: -115.821039 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.794 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -355.584580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.584580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.584580 (E_RNA) where: Base-Base interactions energy: -237.721 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.018 local terms energy: -117.845070 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -35.220 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -331.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.235306 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.195 local terms energy: -109.037708 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.121 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -325.405735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.405735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.405735 (E_RNA) where: Base-Base interactions energy: -232.613 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.334 local terms energy: -92.458791 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -11.472 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -316.770259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.770259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.770259 (E_RNA) where: Base-Base interactions energy: -220.572 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.417 local terms energy: -95.781007 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -276.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765047 (E_RNA) where: Base-Base interactions energy: -172.432 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.135 local terms energy: -104.198252 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -146.218401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.218401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.218401 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.175 local terms energy: -58.480378 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -3.260 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -136.390515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.390515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.390515 (E_RNA) where: Base-Base interactions energy: -76.010 where: short stacking energy: -39.658 Base-Backbone interact. energy: -1.298 local terms energy: -59.082885 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: 2.150 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: 258 Temperature: 1.350000 Total energy: -116.788330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.788330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.788330 (E_RNA) where: Base-Base interactions energy: -44.475 where: short stacking energy: -44.475 Base-Backbone interact. energy: -0.198 local terms energy: -72.115611 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -374.485371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485371 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.343 local terms energy: -117.518007 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -361.496994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.496994 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -107.252 Base-Backbone interact. energy: -2.020 local terms energy: -125.994830 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -376.959814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959814 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.232 local terms energy: -109.408071 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -335.523803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.523803 (E_RNA) where: Base-Base interactions energy: -221.786 where: short stacking energy: -101.987 Base-Backbone interact. energy: 0.374 local terms energy: -114.112428 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -331.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.205594 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.029 local terms energy: -108.119867 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -15.890 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -330.916540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.916540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.916540 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -105.156 Base-Backbone interact. energy: -1.361 local terms energy: -103.400449 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.039 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -303.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779989 (E_RNA) where: Base-Base interactions energy: -205.251 where: short stacking energy: -79.169 Base-Backbone interact. energy: -0.124 local terms energy: -98.404502 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -21.872 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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -153.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.316051 (E_RNA) where: Base-Base interactions energy: -73.488 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.432 local terms energy: -79.396092 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: 2.668 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -118.745536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.745536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.745536 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -34.159 Base-Backbone interact. energy: 2.010 local terms energy: -74.066159 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -112.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.802848 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -33.181 Base-Backbone interact. energy: -0.012 local terms energy: -79.609580 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -377.751834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.751834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.751834 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.198 local terms energy: -113.552128 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -357.035647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.035647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.035647 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -113.753 Base-Backbone interact. energy: 1.017 local terms energy: -115.828953 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -374.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.413025 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.218 local terms energy: -116.452703 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -342.280887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.280887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.280887 (E_RNA) where: Base-Base interactions energy: -228.715 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.539 local terms energy: -113.027528 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -329.307713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.307713 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -95.443 Base-Backbone interact. energy: -0.253 local terms energy: -99.149505 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -332.393743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.393743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.393743 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -103.721 Base-Backbone interact. energy: 2.367 local terms energy: -111.478064 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -316.486090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.486090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486090 (E_RNA) where: Base-Base interactions energy: -208.864 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.361 local terms energy: -107.260336 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -136.229705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.229705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.229705 (E_RNA) where: Base-Base interactions energy: -56.575 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.397 local terms energy: -79.258026 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -125.741775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.741775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741775 (E_RNA) where: Base-Base interactions energy: -51.349 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.268 local terms energy: -74.124477 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -108.068628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068628 (E_RNA) where: Base-Base interactions energy: -42.297 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.315 local terms energy: -65.457368 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -377.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.862541 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -104.948 Base-Backbone interact. energy: 0.034 local terms energy: -119.090832 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.055 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -372.071213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.071213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071213 (E_RNA) where: Base-Base interactions energy: -265.448 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.408 local terms energy: -106.215082 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.378 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -357.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.417978 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.165 local terms energy: -117.700082 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -31.486 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -322.393991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.393991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.393991 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.179 local terms energy: -98.552379 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -10.431 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -318.160561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.160561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.160561 (E_RNA) where: Base-Base interactions energy: -212.183 where: short stacking energy: -92.260 Base-Backbone interact. energy: 2.327 local terms energy: -108.304343 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -319.658058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.658058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.658058 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.234 local terms energy: -108.899996 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -304.645128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.645128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.645128 (E_RNA) where: Base-Base interactions energy: -215.330 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.764 local terms energy: -88.550955 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -150.019952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.019952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.019952 (E_RNA) where: Base-Base interactions energy: -65.239 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.184 local terms energy: -84.596615 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -121.687605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687605 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -42.548 Base-Backbone interact. energy: -0.049 local terms energy: -78.626020 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -127.229875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.229875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.229875 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.103 local terms energy: -75.768580 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -376.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494389 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -95.748 Base-Backbone interact. energy: -0.216 local terms energy: -122.453984 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -28.740 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -361.866925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866925 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.205 local terms energy: -105.906271 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -354.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.173987 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.097 local terms energy: -120.466186 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -336.202257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.202257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.202257 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -98.864 Base-Backbone interact. energy: 0.667 local terms energy: -103.832485 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -334.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.010317 (E_RNA) where: Base-Base interactions energy: -227.592 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.049 local terms energy: -106.369253 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -315.093671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.093671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093671 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -87.949 Base-Backbone interact. energy: 1.552 local terms energy: -106.208072 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.396 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -302.821879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.821879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.821879 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -91.535 Base-Backbone interact. energy: -0.212 local terms energy: -101.831077 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -136.175002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.175002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.175002 (E_RNA) where: Base-Base interactions energy: -60.762 where: short stacking energy: -59.902 Base-Backbone interact. energy: 2.024 local terms energy: -77.437036 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -122.328006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.328006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.328006 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -37.797 Base-Backbone interact. energy: -0.449 local terms energy: -75.693963 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -119.394352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.394352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.394352 (E_RNA) where: Base-Base interactions energy: -53.744 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.507 local terms energy: -65.143866 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -382.039140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.039140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.039140 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.119 local terms energy: -124.800483 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -365.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104600 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.127 local terms energy: -116.527038 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -366.262873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.262873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.262873 (E_RNA) where: Base-Base interactions energy: -250.588 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.970 local terms energy: -114.705158 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.651 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -340.279330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.279330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.279330 (E_RNA) where: Base-Base interactions energy: -236.120 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.045 local terms energy: -104.114060 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -29.376 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -329.302707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.302707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.302707 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.039 local terms energy: -111.134084 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -316.101419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.101419 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.115 local terms energy: -110.848447 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -308.323922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.323922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323922 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -91.319 Base-Backbone interact. energy: -0.756 local terms energy: -105.004440 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -133.407025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.407025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.407025 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.949 local terms energy: -78.422337 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -110.289771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.289771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.289771 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -43.076 Base-Backbone interact. energy: -0.226 local terms energy: -66.988234 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -116.835071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835071 (E_RNA) where: Base-Base interactions energy: -54.429 where: short stacking energy: -33.658 Base-Backbone interact. energy: 1.913 local terms energy: -64.319484 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -7.627 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -380.750699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750699 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.264 local terms energy: -116.778338 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.527 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -353.871125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871125 (E_RNA) where: Base-Base interactions energy: -232.316 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.146 local terms energy: -121.408878 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.378 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -357.973758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.973758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.973758 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.831 local terms energy: -120.402423 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -356.116957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.116957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.116957 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.263 local terms energy: -107.160701 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -27.747 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -332.983528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983528 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.058 local terms energy: -112.911905 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.964 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -318.580332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.580332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580332 (E_RNA) where: Base-Base interactions energy: -216.766 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.256 local terms energy: -101.558167 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -298.039364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.039364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039364 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.584 local terms energy: -100.169344 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -196.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.829646 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -67.045 Base-Backbone interact. energy: 0.098 local terms energy: -90.166939 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.897 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -118.724742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724742 (E_RNA) where: Base-Base interactions energy: -47.136 where: short stacking energy: -40.149 Base-Backbone interact. energy: -0.310 local terms energy: -71.278414 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -119.158528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.158528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.158528 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -47.457 Base-Backbone interact. energy: 0.495 local terms energy: -72.197087 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -7.961 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -378.329539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.329539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.329539 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.138 local terms energy: -120.891848 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -348.999895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.999895 (E_RNA) where: Base-Base interactions energy: -227.846 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.506 local terms energy: -120.647717 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -354.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.630244 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.045 local terms energy: -115.188177 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -28.702 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -348.561292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561292 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.276 local terms energy: -107.681953 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -333.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.836624 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.475 local terms energy: -103.024288 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -319.943806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.943806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.943806 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.405 local terms energy: -99.585890 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -304.408604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.408604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.408604 (E_RNA) where: Base-Base interactions energy: -206.447 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.501 local terms energy: -97.460861 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -18.908 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -189.804850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.804850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.804850 (E_RNA) where: Base-Base interactions energy: -106.769 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.314 local terms energy: -82.721502 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -10.112 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: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -129.328095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.328095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.328095 (E_RNA) where: Base-Base interactions energy: -50.795 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.140 local terms energy: -78.393421 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -7.235 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -107.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.502709 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.214 local terms energy: -65.969092 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -390.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.808323 (E_RNA) where: Base-Base interactions energy: -275.647 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.705 local terms energy: -114.456209 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -359.207421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207421 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.051 local terms energy: -120.733550 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.228 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: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -358.282792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.282792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.282792 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -98.553 Base-Backbone interact. energy: -0.774 local terms energy: -109.172577 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -353.081238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.081238 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.047 local terms energy: -120.286830 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -330.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.454983 (E_RNA) where: Base-Base interactions energy: -216.532 where: short stacking energy: -94.910 Base-Backbone interact. energy: 1.949 local terms energy: -115.871872 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -322.928668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.928668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.928668 (E_RNA) where: Base-Base interactions energy: -219.343 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.124 local terms energy: -103.460992 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -22.776 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -303.104744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.104744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.104744 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.545 local terms energy: -98.601960 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -189.723220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.723220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.723220 (E_RNA) where: Base-Base interactions energy: -103.792 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.157 local terms energy: -85.774281 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -119.701100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.701100 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.414 local terms energy: -79.040754 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.563 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -117.476963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.476963 (E_RNA) where: Base-Base interactions energy: -54.312 where: short stacking energy: -39.162 Base-Backbone interact. energy: -1.281 local terms energy: -61.884541 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -9.403 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -397.890905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.890905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890905 (E_RNA) where: Base-Base interactions energy: -276.743 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.570 local terms energy: -120.578116 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -360.742555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.742555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.742555 (E_RNA) where: Base-Base interactions energy: -239.767 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.043 local terms energy: -120.931746 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -364.069212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.069212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069212 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.612 local terms energy: -107.331774 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -328.970712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.970712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.970712 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -100.037 Base-Backbone interact. energy: -1.709 local terms energy: -105.940625 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -17.221 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -350.680287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680287 (E_RNA) where: Base-Base interactions energy: -231.613 where: short stacking energy: -114.642 Base-Backbone interact. energy: -0.108 local terms energy: -118.959166 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -321.167004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.167004 (E_RNA) where: Base-Base interactions energy: -218.736 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.074 local terms energy: -102.357452 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.788 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -311.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.372208 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.008 local terms energy: -95.479178 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -24.904 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -182.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.554564 (E_RNA) where: Base-Base interactions energy: -107.104 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.227 local terms energy: -75.223865 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -0.304 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -129.775082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.775082 (E_RNA) where: Base-Base interactions energy: -62.186 where: short stacking energy: -36.321 Base-Backbone interact. energy: -0.431 local terms energy: -67.158657 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -104.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.287375 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -30.245 Base-Backbone interact. energy: 0.227 local terms energy: -74.269408 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -387.703519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.703519 (E_RNA) where: Base-Base interactions energy: -273.495 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.606 local terms energy: -113.602597 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -353.250976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.250976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.250976 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.048 local terms energy: -120.777273 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -369.496015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.496015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.496015 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.311 local terms energy: -112.973398 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -325.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.591572 (E_RNA) where: Base-Base interactions energy: -217.795 where: short stacking energy: -92.079 Base-Backbone interact. energy: 0.186 local terms energy: -107.982666 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -323.122265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.122265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.122265 (E_RNA) where: Base-Base interactions energy: -221.320 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.886 local terms energy: -100.916099 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -324.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.282480 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.244 local terms energy: -104.996147 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -28.425 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -313.416631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.416631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.416631 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.235 local terms energy: -103.229773 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -180.395772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.395772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.395772 (E_RNA) where: Base-Base interactions energy: -105.481 where: short stacking energy: -58.479 Base-Backbone interact. energy: 0.204 local terms energy: -75.118566 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -165.953898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.953898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.953898 (E_RNA) where: Base-Base interactions energy: -92.117 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.446 local terms energy: -73.391344 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -9.272 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: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -118.522537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.522537 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -31.633 Base-Backbone interact. energy: -1.148 local terms energy: -60.831042 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: 4.818 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -384.671938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.671938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671938 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -106.309 Base-Backbone interact. energy: 0.007 local terms energy: -116.796109 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -364.648888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648888 (E_RNA) where: Base-Base interactions energy: -255.658 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.295 local terms energy: -108.695960 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -352.694190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.694190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.694190 (E_RNA) where: Base-Base interactions energy: -240.125 where: short stacking energy: -114.794 Base-Backbone interact. energy: 0.357 local terms energy: -112.926644 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -319.953249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.953249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.953249 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.618 local terms energy: -105.542063 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -325.740766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740766 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.194 local terms energy: -104.783584 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.891 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -346.190860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.190860 (E_RNA) where: Base-Base interactions energy: -241.702 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.180 local terms energy: -104.309661 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.674 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -295.881957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.881957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881957 (E_RNA) where: Base-Base interactions energy: -200.786 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.441 local terms energy: -94.654280 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -18.076 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -197.394838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.394838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.394838 (E_RNA) where: Base-Base interactions energy: -112.273 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.510 local terms energy: -84.612478 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -173.173240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.173240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.173240 (E_RNA) where: Base-Base interactions energy: -96.757 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.428 local terms energy: -75.987745 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -113.460920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.460920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.460920 (E_RNA) where: Base-Base interactions energy: -35.377 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.486 local terms energy: -77.598090 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -382.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955390 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.114 local terms energy: -119.427042 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -28.963 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -362.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780885 (E_RNA) where: Base-Base interactions energy: -255.002 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.311 local terms energy: -107.468012 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -22.691 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -351.107297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.107297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.107297 (E_RNA) where: Base-Base interactions energy: -235.391 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.113 local terms energy: -115.603234 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -332.407814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407814 (E_RNA) where: Base-Base interactions energy: -223.295 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.135 local terms energy: -108.978161 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -24.376 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -347.713460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.713460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.713460 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.167 local terms energy: -107.257009 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -327.086794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.086794 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.360 local terms energy: -95.305600 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -18.104 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -304.981795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.981795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.981795 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -86.306 Base-Backbone interact. energy: 0.348 local terms energy: -104.059836 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -179.816028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.816028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.816028 (E_RNA) where: Base-Base interactions energy: -90.215 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.102 local terms energy: -89.498674 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -219.453492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.453492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453492 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -59.920 Base-Backbone interact. energy: -0.745 local terms energy: -87.118849 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -139.407238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.407238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.407238 (E_RNA) where: Base-Base interactions energy: -72.793 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.315 local terms energy: -66.299598 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -386.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196132 (E_RNA) where: Base-Base interactions energy: -265.552 where: short stacking energy: -104.414 Base-Backbone interact. energy: 0.941 local terms energy: -121.585072 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -365.426400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.426400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.426400 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.629 local terms energy: -108.693935 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -341.172294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.172294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.172294 (E_RNA) where: Base-Base interactions energy: -227.220 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.256 local terms energy: -113.696310 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -11.716 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -361.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670617 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.038 local terms energy: -121.017216 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -321.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.166445 (E_RNA) where: Base-Base interactions energy: -223.894 where: short stacking energy: -99.133 Base-Backbone interact. energy: 0.842 local terms energy: -98.115133 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -325.297164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.297164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.297164 (E_RNA) where: Base-Base interactions energy: -224.890 where: short stacking energy: -99.062 Base-Backbone interact. energy: -1.893 local terms energy: -98.513756 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -296.547314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.547314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.547314 (E_RNA) where: Base-Base interactions energy: -207.476 where: short stacking energy: -86.613 Base-Backbone interact. energy: -2.841 local terms energy: -86.229991 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -20.354 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -206.762398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.762398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762398 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -62.246 Base-Backbone interact. energy: -1.006 local terms energy: -74.136523 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -177.078461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.078461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.078461 (E_RNA) where: Base-Base interactions energy: -102.738 where: short stacking energy: -45.357 Base-Backbone interact. energy: -0.182 local terms energy: -74.158532 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -107.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.516869 (E_RNA) where: Base-Base interactions energy: -41.236 where: short stacking energy: -34.496 Base-Backbone interact. energy: 0.425 local terms energy: -66.706624 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -0.059 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -385.493098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.493098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.493098 (E_RNA) where: Base-Base interactions energy: -272.086 where: short stacking energy: -106.812 Base-Backbone interact. energy: 0.835 local terms energy: -114.242556 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -363.432125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.432125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.432125 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.383 local terms energy: -116.733227 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -354.619727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.619727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619727 (E_RNA) where: Base-Base interactions energy: -247.100 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.129 local terms energy: -107.390824 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -15.307 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -343.095368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095368 (E_RNA) where: Base-Base interactions energy: -225.524 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.126 local terms energy: -117.445809 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -26.951 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: 272 Temperature: 1.100000 Total energy: -322.052730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.052730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.052730 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -93.622 Base-Backbone interact. energy: 0.492 local terms energy: -95.873692 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -321.506534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.506534 (E_RNA) where: Base-Base interactions energy: -214.562 where: short stacking energy: -95.032 Base-Backbone interact. energy: -2.043 local terms energy: -104.901722 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -302.386710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.386710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.386710 (E_RNA) where: Base-Base interactions energy: -208.103 where: short stacking energy: -92.232 Base-Backbone interact. energy: -1.332 local terms energy: -92.951135 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -21.570 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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -226.745135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.745135 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.664 local terms energy: -91.052167 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -11.060 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -191.462546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.462546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.462546 (E_RNA) where: Base-Base interactions energy: -115.580 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.205 local terms energy: -75.678137 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -118.183356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.183356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.183356 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -40.892 Base-Backbone interact. energy: -0.441 local terms energy: -61.431824 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -389.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886976 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.690 local terms energy: -119.832073 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -370.246979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246979 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.975 local terms energy: -110.062565 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -369.508599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.508599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.508599 (E_RNA) where: Base-Base interactions energy: -254.875 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.151 local terms energy: -114.482477 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -321.895537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.895537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895537 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -91.351 Base-Backbone interact. energy: -0.578 local terms energy: -112.857049 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -26.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -323.991143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.991143 (E_RNA) where: Base-Base interactions energy: -219.810 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.008 local terms energy: -104.173402 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.859 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -309.216154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.216154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.216154 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -81.888 Base-Backbone interact. energy: 1.140 local terms energy: -99.968974 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -293.644418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.644418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.644418 (E_RNA) where: Base-Base interactions energy: -211.092 where: short stacking energy: -84.213 Base-Backbone interact. energy: 1.795 local terms energy: -84.347362 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -15.377 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -224.050147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.050147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.050147 (E_RNA) where: Base-Base interactions energy: -144.299 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.260 local terms energy: -79.491134 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -186.433849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.433849 (E_RNA) where: Base-Base interactions energy: -113.028 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.334 local terms energy: -73.072330 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -117.865451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.865451 (E_RNA) where: Base-Base interactions energy: -53.859 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.686 local terms energy: -63.320417 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -393.617745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617745 (E_RNA) where: Base-Base interactions energy: -276.815 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.598 local terms energy: -116.204981 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -32.964 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -369.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.895541 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.108 local terms energy: -112.904010 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -19.702 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -374.620337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620337 (E_RNA) where: Base-Base interactions energy: -262.778 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.339 local terms energy: -111.503411 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -16.891 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -335.269042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.269042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.269042 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -105.607 Base-Backbone interact. energy: -0.043 local terms energy: -110.212964 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -329.376273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.376273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.376273 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.301 local terms energy: -107.406602 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -13.863 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -330.033164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.033164 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -103.227 Base-Backbone interact. energy: -1.270 local terms energy: -106.720259 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -13.303 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -280.272662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.272662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.272662 (E_RNA) where: Base-Base interactions energy: -187.969 where: short stacking energy: -77.408 Base-Backbone interact. energy: -0.349 local terms energy: -91.953747 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -204.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.773702 (E_RNA) where: Base-Base interactions energy: -124.516 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.106 local terms energy: -80.151292 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -204.786697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786697 (E_RNA) where: Base-Base interactions energy: -112.050 where: short stacking energy: -67.461 Base-Backbone interact. energy: -0.212 local terms energy: -92.524413 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.556 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -107.856540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.856540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.856540 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.430 local terms energy: -63.945137 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -392.058206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.058206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.058206 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.261 local terms energy: -117.227342 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -375.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112036 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.272 local terms energy: -106.115925 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -366.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.148313 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.378 local terms energy: -109.754145 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -339.879669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.879669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.879669 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.282 local terms energy: -109.870932 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -322.134604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134604 (E_RNA) where: Base-Base interactions energy: -214.339 where: short stacking energy: -94.064 Base-Backbone interact. energy: -0.097 local terms energy: -107.699342 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -326.567483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.567483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.567483 (E_RNA) where: Base-Base interactions energy: -220.171 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.058 local terms energy: -106.338744 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -290.246178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.246178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.246178 (E_RNA) where: Base-Base interactions energy: -204.823 where: short stacking energy: -83.206 Base-Backbone interact. energy: -1.258 local terms energy: -84.165308 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -13.913 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -222.143811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.143811 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.541 local terms energy: -89.587243 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -196.676955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.676955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.676955 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.265 local terms energy: -75.801304 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -11.410 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -131.558048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.558048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558048 (E_RNA) where: Base-Base interactions energy: -57.143 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.752 local terms energy: -73.663119 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -388.916053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916053 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -103.289 Base-Backbone interact. energy: -1.063 local terms energy: -114.500854 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.496 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -362.263468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.263468 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.809 local terms energy: -115.179613 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.618 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -347.104725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104725 (E_RNA) where: Base-Base interactions energy: -233.937 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.022 local terms energy: -113.145792 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -351.130048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.130048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.130048 (E_RNA) where: Base-Base interactions energy: -255.399 where: short stacking energy: -96.701 Base-Backbone interact. energy: -0.730 local terms energy: -95.000995 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -11.887 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -324.716239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.716239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.716239 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.163 local terms energy: -103.483631 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -316.719547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.719547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.719547 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -85.290 Base-Backbone interact. energy: 0.191 local terms energy: -105.108586 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -282.914848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.914848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.914848 (E_RNA) where: Base-Base interactions energy: -190.039 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.656 local terms energy: -92.220294 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -224.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.460103 (E_RNA) where: Base-Base interactions energy: -142.072 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.696 local terms energy: -81.692902 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -16.459 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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -186.253659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.253659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.253659 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -46.324 Base-Backbone interact. energy: -1.049 local terms energy: -73.137105 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.236151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.236151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.236151 (E_RNA) where: Base-Base interactions energy: -42.075 where: short stacking energy: -42.075 Base-Backbone interact. energy: 0.408 local terms energy: -70.569099 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.625332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625332 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -102.131 Base-Backbone interact. energy: -1.028 local terms energy: -127.726111 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.425 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -349.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.331930 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.091 local terms energy: -120.317105 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -19.034 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: 277 Temperature: 1.000000 Total energy: -366.904863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.904863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.904863 (E_RNA) where: Base-Base interactions energy: -247.643 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.781 local terms energy: -118.480504 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -326.467001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.467001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.467001 (E_RNA) where: Base-Base interactions energy: -217.441 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.041 local terms energy: -108.984858 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.958 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -351.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.348469 (E_RNA) where: Base-Base interactions energy: -245.691 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.000 local terms energy: -105.657639 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.874 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -316.419323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.419323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.419323 (E_RNA) where: Base-Base interactions energy: -219.563 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.329 local terms energy: -96.527355 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -10.568 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: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -313.520937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.520937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.520937 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -81.662 Base-Backbone interact. energy: -0.219 local terms energy: -91.224984 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -15.074 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -208.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014488 (E_RNA) where: Base-Base interactions energy: -122.999 where: short stacking energy: -66.749 Base-Backbone interact. energy: -0.277 local terms energy: -84.738188 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -193.678798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.678798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.678798 (E_RNA) where: Base-Base interactions energy: -104.381 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.175 local terms energy: -89.123107 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -109.395583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.395583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.395583 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.359 local terms energy: -67.283143 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -381.497048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497048 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -107.725 Base-Backbone interact. energy: -1.327 local terms energy: -109.290243 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.973 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -360.616591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.616591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.616591 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.221 local terms energy: -106.105493 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -362.933145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933145 (E_RNA) where: Base-Base interactions energy: -250.371 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.749 local terms energy: -111.812496 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -351.084809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.084809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.084809 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.008 local terms energy: -117.389623 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -343.690979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.690979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.690979 (E_RNA) where: Base-Base interactions energy: -242.735 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.547 local terms energy: -100.408905 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.920 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -319.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454811 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.162 local terms energy: -98.941812 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -18.759 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -308.704611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.704611 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -95.698 Base-Backbone interact. energy: 5.767 local terms energy: -102.658271 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -267.474181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.474181 (E_RNA) where: Base-Base interactions energy: -170.961 where: short stacking energy: -69.471 Base-Backbone interact. energy: 2.190 local terms energy: -98.704076 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -184.224231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.224231 (E_RNA) where: Base-Base interactions energy: -114.301 where: short stacking energy: -45.456 Base-Backbone interact. energy: 0.191 local terms energy: -70.114320 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -117.733375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.733375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.733375 (E_RNA) where: Base-Base interactions energy: -44.823 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.344 local terms energy: -72.566399 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -379.366044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.366044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366044 (E_RNA) where: Base-Base interactions energy: -262.674 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.240 local terms energy: -116.452145 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -29.181 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: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -374.512770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.512770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.512770 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.623 local terms energy: -113.279778 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -344.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057614 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -103.076 Base-Backbone interact. energy: -0.015 local terms energy: -107.930896 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -338.070751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070751 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.019 local terms energy: -109.655277 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -31.098 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -355.787257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.787257 (E_RNA) where: Base-Base interactions energy: -246.615 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.722 local terms energy: -108.450214 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -324.925237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.925237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.925237 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.233 local terms energy: -115.005952 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -29.157 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: 279 Temperature: 1.200000 Total energy: -314.937810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.937810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.937810 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -89.296 Base-Backbone interact. energy: 0.785 local terms energy: -100.971008 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -277.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.501011 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.750 local terms energy: -78.648970 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -14.597 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -185.208804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.208804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.208804 (E_RNA) where: Base-Base interactions energy: -109.565 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.428 local terms energy: -75.216035 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -123.332207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.332207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.332207 (E_RNA) where: Base-Base interactions energy: -35.938 where: short stacking energy: -33.417 Base-Backbone interact. energy: 1.427 local terms energy: -88.821183 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -377.316432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.316432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.316432 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.039 local terms energy: -114.269019 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -32.218 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -366.695049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695049 (E_RNA) where: Base-Base interactions energy: -256.557 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.074 local terms energy: -110.064021 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -354.584184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.584184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.584184 (E_RNA) where: Base-Base interactions energy: -232.686 where: short stacking energy: -108.031 Base-Backbone interact. energy: -0.401 local terms energy: -121.497682 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.262 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -344.623692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.623692 (E_RNA) where: Base-Base interactions energy: -233.124 where: short stacking energy: -115.013 Base-Backbone interact. energy: 0.377 local terms energy: -111.876946 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -346.874073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.874073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.874073 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -92.376 Base-Backbone interact. energy: -0.391 local terms energy: -109.904230 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -313.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.599276 (E_RNA) where: Base-Base interactions energy: -209.563 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.403 local terms energy: -103.632806 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.664 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -299.896001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.896001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.896001 (E_RNA) where: Base-Base interactions energy: -205.978 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.617 local terms energy: -93.300492 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -254.399672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.399672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.399672 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -76.928 Base-Backbone interact. energy: 0.663 local terms energy: -87.833020 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -116.865530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.865530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.865530 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -37.480 Base-Backbone interact. energy: -0.120 local terms energy: -72.511976 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -3.061 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -190.715427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.715427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.715427 (E_RNA) where: Base-Base interactions energy: -128.425 where: short stacking energy: -58.931 Base-Backbone interact. energy: 1.091 local terms energy: -63.381398 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -367.082280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082280 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -102.389 Base-Backbone interact. energy: 0.117 local terms energy: -118.911299 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -369.809260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809260 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.324 local terms energy: -117.902013 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -329.939703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939703 (E_RNA) where: Base-Base interactions energy: -225.844 where: short stacking energy: -99.524 Base-Backbone interact. energy: 0.182 local terms energy: -104.277259 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -361.932303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.932303 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -99.043 Base-Backbone interact. energy: -0.180 local terms energy: -113.475905 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -338.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.224173 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -115.759 Base-Backbone interact. energy: 0.815 local terms energy: -105.046261 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -13.073 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -325.017025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.017025 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.310 local terms energy: -102.290859 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.024 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: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -301.274048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.274048 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -84.758 Base-Backbone interact. energy: -1.754 local terms energy: -97.763356 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.475 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: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -257.589830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.589830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.589830 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.436 local terms energy: -84.488748 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -117.457781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.457781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.457781 (E_RNA) where: Base-Base interactions energy: -40.135 where: short stacking energy: -40.135 Base-Backbone interact. energy: -1.267 local terms energy: -76.055327 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 0.109 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -159.106496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.106496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.106496 (E_RNA) where: Base-Base interactions energy: -95.316 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.417 local terms energy: -63.373158 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -372.450840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.450840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.450840 (E_RNA) where: Base-Base interactions energy: -253.471 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.694 local terms energy: -118.285774 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -373.208656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.208656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.208656 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -104.326 Base-Backbone interact. energy: 0.802 local terms energy: -119.794495 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -355.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.869688 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.758 local terms energy: -98.163135 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -319.832171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.832171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.832171 (E_RNA) where: Base-Base interactions energy: -219.764 where: short stacking energy: -82.136 Base-Backbone interact. energy: 0.090 local terms energy: -100.158048 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -333.031543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.031543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.031543 (E_RNA) where: Base-Base interactions energy: -217.434 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.142 local terms energy: -115.455564 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -304.382530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.382530 (E_RNA) where: Base-Base interactions energy: -206.493 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.532 local terms energy: -97.357608 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -268.093307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.093307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.093307 (E_RNA) where: Base-Base interactions energy: -171.848 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.828 local terms energy: -95.417272 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -236.014431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.014431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.014431 (E_RNA) where: Base-Base interactions energy: -152.866 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.266 local terms energy: -82.882723 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -161.823807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.823807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.823807 (E_RNA) where: Base-Base interactions energy: -77.900 where: short stacking energy: -47.047 Base-Backbone interact. energy: 0.546 local terms energy: -84.469694 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -2.194 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -135.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.487534 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -46.022 Base-Backbone interact. energy: -0.943 local terms energy: -69.328009 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -0.893 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -376.543226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543226 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.342 local terms energy: -112.839437 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.028 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: 283 Temperature: 0.950000 Total energy: -374.714733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.714733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714733 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.840 local terms energy: -118.814896 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -361.907053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.907053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907053 (E_RNA) where: Base-Base interactions energy: -245.065 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.365 local terms energy: -116.476816 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -334.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.834251 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.464 local terms energy: -120.780607 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -22.623 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -335.636687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.636687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.636687 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.064 local terms energy: -107.464638 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -291.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634814 (E_RNA) where: Base-Base interactions energy: -197.273 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.325 local terms energy: -94.036944 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -316.342025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.342025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.342025 (E_RNA) where: Base-Base interactions energy: -215.932 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.442 local terms energy: -99.967599 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -234.704705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.704705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.704705 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.466 local terms energy: -81.935554 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -173.687024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.687024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.687024 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -43.394 Base-Backbone interact. energy: -0.920 local terms energy: -70.548018 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -106.137768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.137768 (E_RNA) where: Base-Base interactions energy: -45.769 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.277 local terms energy: -60.092467 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -375.140733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140733 (E_RNA) where: Base-Base interactions energy: -260.261 where: short stacking energy: -98.954 Base-Backbone interact. energy: -0.249 local terms energy: -114.630854 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -377.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.157025 (E_RNA) where: Base-Base interactions energy: -269.144 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.308 local terms energy: -107.705524 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -342.754060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.754060 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.020 local terms energy: -116.370628 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -357.438296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438296 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.207 local terms energy: -106.962273 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -30.286 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -295.375561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.375561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.375561 (E_RNA) where: Base-Base interactions energy: -196.401 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.343 local terms energy: -98.631958 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -321.999574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.999574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.999574 (E_RNA) where: Base-Base interactions energy: -225.042 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.048 local terms energy: -96.909385 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -308.425967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425967 (E_RNA) where: Base-Base interactions energy: -214.198 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.184 local terms energy: -94.043672 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -194.556440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.556440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.556440 (E_RNA) where: Base-Base interactions energy: -112.278 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.667 local terms energy: -81.610814 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -189.905805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.905805 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.174 local terms energy: -76.443427 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -121.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.845253 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.376 local terms energy: -70.492925 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -373.729400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.729400 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.170 local terms energy: -113.943972 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -379.976865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976865 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.540 local terms energy: -115.790535 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -354.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357262 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.590 local terms energy: -117.859553 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -30.412 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -356.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.203203 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.937 local terms energy: -109.482480 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.213 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -311.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.696958 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.698 local terms energy: -107.998968 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -323.163873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.163873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.163873 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.140 local terms energy: -97.370312 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -295.785546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.785546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.785546 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -77.154 Base-Backbone interact. energy: 0.036 local terms energy: -98.437972 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -212.946215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.946215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.946215 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.107 local terms energy: -86.873194 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -11.597 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -186.639124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.639124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.639124 (E_RNA) where: Base-Base interactions energy: -106.485 where: short stacking energy: -46.474 Base-Backbone interact. energy: -0.735 local terms energy: -79.419661 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -151.735766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.735766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.735766 (E_RNA) where: Base-Base interactions energy: -90.670 where: short stacking energy: -49.523 Base-Backbone interact. energy: 0.315 local terms energy: -61.380680 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -384.552558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.552558 (E_RNA) where: Base-Base interactions energy: -270.118 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.383 local terms energy: -114.050738 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -374.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.143470 (E_RNA) where: Base-Base interactions energy: -253.138 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.115 local terms energy: -120.890332 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -22.074 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -355.105574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.105574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.105574 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -98.581 Base-Backbone interact. energy: 0.747 local terms energy: -103.993201 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -19.279 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: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -345.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.960947 (E_RNA) where: Base-Base interactions energy: -231.843 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.412 local terms energy: -113.706675 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -290.831460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.831460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.831460 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.190 local terms energy: -98.546141 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -334.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053707 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.380 local terms energy: -99.065664 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -292.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.304201 (E_RNA) where: Base-Base interactions energy: -204.291 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.261 local terms energy: -87.751448 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -17.718 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -211.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645296 (E_RNA) where: Base-Base interactions energy: -125.038 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.136 local terms energy: -86.471319 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -235.617113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.617113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.617113 (E_RNA) where: Base-Base interactions energy: -152.846 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.082 local terms energy: -82.689999 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -101.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631851 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.355 local terms energy: -64.539405 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -383.267104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.267104 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -112.483 Base-Backbone interact. energy: -0.706 local terms energy: -118.242864 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -362.688210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.688210 (E_RNA) where: Base-Base interactions energy: -248.314 where: short stacking energy: -105.227 Base-Backbone interact. energy: 0.039 local terms energy: -114.413548 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.524 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -349.178783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.178783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.178783 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -92.946 Base-Backbone interact. energy: -1.070 local terms energy: -103.432029 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -343.089564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089564 (E_RNA) where: Base-Base interactions energy: -223.951 where: short stacking energy: -101.615 Base-Backbone interact. energy: 1.086 local terms energy: -120.224759 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -305.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.569822 (E_RNA) where: Base-Base interactions energy: -204.012 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.947 local terms energy: -100.610388 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -332.942473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942473 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.156 local terms energy: -112.902641 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -31.715 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -304.305439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305439 (E_RNA) where: Base-Base interactions energy: -196.762 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.711 local terms energy: -106.832827 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -263.858069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.858069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858069 (E_RNA) where: Base-Base interactions energy: -162.514 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.117 local terms energy: -101.227131 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -201.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.444177 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.018 local terms energy: -87.805972 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -117.544092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.544092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.544092 (E_RNA) where: Base-Base interactions energy: -48.493 where: short stacking energy: -43.979 Base-Backbone interact. energy: -0.582 local terms energy: -68.469131 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -384.522893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522893 (E_RNA) where: Base-Base interactions energy: -266.728 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.226 local terms energy: -117.569086 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -367.817060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.817060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.817060 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -97.049 Base-Backbone interact. energy: 0.448 local terms energy: -113.127393 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.703 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -343.678506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.678506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678506 (E_RNA) where: Base-Base interactions energy: -231.238 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.238 local terms energy: -112.202663 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -351.769014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.769014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.769014 (E_RNA) where: Base-Base interactions energy: -242.122 where: short stacking energy: -94.830 Base-Backbone interact. energy: -1.279 local terms energy: -108.367512 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -293.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549937 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -76.198 Base-Backbone interact. energy: -1.163 local terms energy: -97.047622 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -314.753522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.753522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.753522 (E_RNA) where: Base-Base interactions energy: -222.017 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.192 local terms energy: -92.544561 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -315.391460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.391460 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.370 local terms energy: -96.782557 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -234.591728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.591728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.591728 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.421 local terms energy: -82.415948 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -198.302612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.302612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.302612 (E_RNA) where: Base-Base interactions energy: -128.887 where: short stacking energy: -61.302 Base-Backbone interact. energy: -0.349 local terms energy: -69.066938 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.624074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624074 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -24.030 Base-Backbone interact. energy: 0.316 local terms energy: -69.905204 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -385.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450478 (E_RNA) where: Base-Base interactions energy: -268.396 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.180 local terms energy: -116.874372 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -353.620258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.620258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.620258 (E_RNA) where: Base-Base interactions energy: -240.868 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.352 local terms energy: -112.400464 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -31.210 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -359.485585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.485585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485585 (E_RNA) where: Base-Base interactions energy: -250.817 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.633 local terms energy: -108.035421 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -22.191 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: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -346.722225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722225 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.351 local terms energy: -95.223842 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -295.239633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.239633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.239633 (E_RNA) where: Base-Base interactions energy: -203.581 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.253 local terms energy: -91.405860 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -317.298364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.298364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.298364 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.577 local terms energy: -99.398148 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -9.635 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -320.785532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.785532 (E_RNA) where: Base-Base interactions energy: -205.760 where: short stacking energy: -84.396 Base-Backbone interact. energy: 1.436 local terms energy: -116.461630 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -241.105110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105110 (E_RNA) where: Base-Base interactions energy: -156.180 where: short stacking energy: -83.286 Base-Backbone interact. energy: 0.418 local terms energy: -85.342653 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -19.950 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -175.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.165554 (E_RNA) where: Base-Base interactions energy: -105.184 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.857 local terms energy: -69.124834 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -154.891565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.891565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.891565 (E_RNA) where: Base-Base interactions energy: -76.624 where: short stacking energy: -44.759 Base-Backbone interact. energy: -2.081 local terms energy: -76.185870 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -378.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.859725 (E_RNA) where: Base-Base interactions energy: -270.599 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.401 local terms energy: -107.860156 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -348.557177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557177 (E_RNA) where: Base-Base interactions energy: -238.686 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.009 local terms energy: -109.862375 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -360.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194933 (E_RNA) where: Base-Base interactions energy: -250.353 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.897 local terms energy: -108.944957 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -349.828711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828711 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.284 local terms energy: -104.051557 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -315.300992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.300992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.300992 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.360 local terms energy: -98.154634 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -15.605 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -283.381285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.381285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.381285 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.264 local terms energy: -96.410741 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -316.063475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.063475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.063475 (E_RNA) where: Base-Base interactions energy: -209.403 where: short stacking energy: -92.040 Base-Backbone interact. energy: -1.348 local terms energy: -105.312364 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -242.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.644444 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.536 local terms energy: -93.191861 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -17.204 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -195.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.722388 (E_RNA) where: Base-Base interactions energy: -120.784 where: short stacking energy: -63.563 Base-Backbone interact. energy: 1.839 local terms energy: -76.777348 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -12.358 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: 290 Temperature: 1.350000 Total energy: -111.658836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.658836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.658836 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -46.996 Base-Backbone interact. energy: 1.359 local terms energy: -61.028556 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -379.565321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565321 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -106.991 Base-Backbone interact. energy: -1.137 local terms energy: -112.092438 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.537 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -362.337765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.337765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.337765 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.416 local terms energy: -116.158951 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -30.975 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -343.676459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.676459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.676459 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.066 local terms energy: -111.915743 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -352.183640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.183640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.183640 (E_RNA) where: Base-Base interactions energy: -251.652 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.155 local terms energy: -100.376218 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -333.491107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491107 (E_RNA) where: Base-Base interactions energy: -222.806 where: short stacking energy: -101.937 Base-Backbone interact. energy: -1.256 local terms energy: -109.428510 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -27.760 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -316.360468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.360468 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.287 local terms energy: -112.324347 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -22.984 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -280.817636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.817636 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -70.376 Base-Backbone interact. energy: -1.539 local terms energy: -87.053840 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -11.198 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: 291 Temperature: 1.250000 Total energy: -253.170670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.170670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.170670 (E_RNA) where: Base-Base interactions energy: -160.628 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.574 local terms energy: -91.968744 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -23.698 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: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -187.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.000620 (E_RNA) where: Base-Base interactions energy: -110.688 where: short stacking energy: -53.004 Base-Backbone interact. energy: 0.393 local terms energy: -76.705604 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -132.513513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.513513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.513513 (E_RNA) where: Base-Base interactions energy: -63.229 where: short stacking energy: -31.712 Base-Backbone interact. energy: -0.088 local terms energy: -69.196168 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -382.132342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.132342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.132342 (E_RNA) where: Base-Base interactions energy: -277.791 where: short stacking energy: -111.889 Base-Backbone interact. energy: 0.377 local terms energy: -104.717912 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -367.519688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.519688 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -93.834 Base-Backbone interact. energy: -0.497 local terms energy: -105.868493 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -345.113003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.113003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.113003 (E_RNA) where: Base-Base interactions energy: -229.482 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.101 local terms energy: -115.529531 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -28.261 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: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -339.335148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335148 (E_RNA) where: Base-Base interactions energy: -238.009 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.454 local terms energy: -100.871867 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.354 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -326.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.735718 (E_RNA) where: Base-Base interactions energy: -216.177 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.569 local terms energy: -109.989927 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -333.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.225840 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.092 local terms energy: -109.191334 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -25.110 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: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -271.118391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.118391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.118391 (E_RNA) where: Base-Base interactions energy: -171.158 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.140 local terms energy: -99.820617 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -245.667694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.667694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.667694 (E_RNA) where: Base-Base interactions energy: -161.929 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.738 local terms energy: -83.000854 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -174.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.680580 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -56.021 Base-Backbone interact. energy: 0.389 local terms energy: -78.987924 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -129.250658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.250658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.250658 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.226 local terms energy: -83.169968 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -385.909876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909876 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.164 local terms energy: -122.441504 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -368.799495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.799495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799495 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.496 local terms energy: -112.320329 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -353.365912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.365912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.365912 (E_RNA) where: Base-Base interactions energy: -239.637 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.325 local terms energy: -113.403769 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -343.696983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.696983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696983 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.265 local terms energy: -96.523392 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -322.158417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158417 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -96.047 Base-Backbone interact. energy: 0.014 local terms energy: -106.005611 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -270.060854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.060854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.060854 (E_RNA) where: Base-Base interactions energy: -173.389 where: short stacking energy: -83.726 Base-Backbone interact. energy: -1.568 local terms energy: -95.104048 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -23.091 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -317.181059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.181059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181059 (E_RNA) where: Base-Base interactions energy: -210.214 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.810 local terms energy: -106.156962 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -275.140719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.140719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.140719 (E_RNA) where: Base-Base interactions energy: -197.085 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.134 local terms energy: -77.921899 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -170.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.108405 (E_RNA) where: Base-Base interactions energy: -92.103 where: short stacking energy: -47.036 Base-Backbone interact. energy: 1.874 local terms energy: -79.880055 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -125.535880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.535880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.535880 (E_RNA) where: Base-Base interactions energy: -50.639 where: short stacking energy: -36.402 Base-Backbone interact. energy: 0.381 local terms energy: -75.277901 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -379.935586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.935586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.935586 (E_RNA) where: Base-Base interactions energy: -265.736 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.590 local terms energy: -113.610224 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -364.896946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.896946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.896946 (E_RNA) where: Base-Base interactions energy: -254.931 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.057 local terms energy: -109.908497 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -348.665606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665606 (E_RNA) where: Base-Base interactions energy: -234.895 where: short stacking energy: -112.515 Base-Backbone interact. energy: -1.848 local terms energy: -111.922242 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -337.553873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.553873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553873 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.600 local terms energy: -105.266433 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -323.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.668033 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.794 local terms energy: -105.296951 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -272.007503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007503 (E_RNA) where: Base-Base interactions energy: -175.725 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.303 local terms energy: -95.980210 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -320.794639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.794639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.794639 (E_RNA) where: Base-Base interactions energy: -222.379 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.046 local terms energy: -98.370108 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -255.373243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.373243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373243 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.263 local terms energy: -91.688900 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -121.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.448264 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -45.296 Base-Backbone interact. energy: -0.105 local terms energy: -74.786963 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -117.389231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.389231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.389231 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.303 local terms energy: -67.782493 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -381.433107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.433107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.433107 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.168 local terms energy: -119.718810 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.681 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -364.330911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.330911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.330911 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.204 local terms energy: -111.664794 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -17.087 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -343.084113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.084113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.084113 (E_RNA) where: Base-Base interactions energy: -225.601 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.051 local terms energy: -117.431457 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -330.549385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.549385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.549385 (E_RNA) where: Base-Base interactions energy: -224.376 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.109 local terms energy: -106.064689 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -330.896824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.896824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.896824 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -93.735 Base-Backbone interact. energy: -1.404 local terms energy: -94.797506 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -318.863290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.863290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.863290 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -103.021 Base-Backbone interact. energy: 1.405 local terms energy: -104.563376 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -277.055995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.055995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.055995 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.119 local terms energy: -95.107755 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -243.301156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301156 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.307 local terms energy: -85.454608 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -133.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.518208 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.625 local terms energy: -71.723789 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -119.471841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.471841 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -48.233 Base-Backbone interact. energy: -1.177 local terms energy: -70.062518 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -388.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.684062 (E_RNA) where: Base-Base interactions energy: -270.054 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.863 local terms energy: -117.767512 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -363.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304756 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -97.261 Base-Backbone interact. energy: -1.155 local terms energy: -107.986744 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -345.389470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.389470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.389470 (E_RNA) where: Base-Base interactions energy: -237.593 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.146 local terms energy: -107.650501 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -16.683 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -334.846487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.846487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.846487 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.819 local terms energy: -95.002300 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -315.658356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.658356 (E_RNA) where: Base-Base interactions energy: -214.970 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.167 local terms energy: -100.522197 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -336.264500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.264500 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -94.313 Base-Backbone interact. energy: 0.031 local terms energy: -100.756685 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -274.760394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.760394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.760394 (E_RNA) where: Base-Base interactions energy: -178.670 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.055 local terms energy: -96.035014 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -212.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.204271 (E_RNA) where: Base-Base interactions energy: -121.485 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.251 local terms energy: -90.467519 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -119.939779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.939779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.939779 (E_RNA) where: Base-Base interactions energy: -53.364 where: short stacking energy: -39.140 Base-Backbone interact. energy: -0.372 local terms energy: -66.204672 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -117.397038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.397038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.397038 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -31.326 Base-Backbone interact. energy: -0.233 local terms energy: -73.121459 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -2.792 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -385.226216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.226216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226216 (E_RNA) where: Base-Base interactions energy: -268.192 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.365 local terms energy: -116.669869 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.288 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -366.859427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.859427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.859427 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -107.134 Base-Backbone interact. energy: -0.310 local terms energy: -113.569572 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -342.783113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.783113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.783113 (E_RNA) where: Base-Base interactions energy: -233.000 where: short stacking energy: -110.674 Base-Backbone interact. energy: 1.715 local terms energy: -111.497603 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -318.323623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.323623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.323623 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.106 local terms energy: -106.112384 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.986 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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -327.713330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713330 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.766 local terms energy: -106.635376 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.912 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -276.174296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.174296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.174296 (E_RNA) where: Base-Base interactions energy: -172.163 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.594 local terms energy: -103.416987 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -19.062 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -330.184836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.184836 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -87.361 Base-Backbone interact. energy: 0.656 local terms energy: -100.323336 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.975 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -218.811121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.811121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.811121 (E_RNA) where: Base-Base interactions energy: -137.045 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.373 local terms energy: -81.392579 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -125.599642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.599642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.599642 (E_RNA) where: Base-Base interactions energy: -60.937 where: short stacking energy: -49.720 Base-Backbone interact. energy: 2.846 local terms energy: -67.508632 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -1.177 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: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -104.950091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.950091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950091 (E_RNA) where: Base-Base interactions energy: -30.634 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.533 local terms energy: -73.782581 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -375.959639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.959639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.959639 (E_RNA) where: Base-Base interactions energy: -266.011 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.094 local terms energy: -109.855150 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -32.436 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -363.956134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.956134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956134 (E_RNA) where: Base-Base interactions energy: -247.935 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.121 local terms energy: -115.900611 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -346.048544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.048544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.048544 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.102 local terms energy: -117.065284 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.854 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -322.824476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.824476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.824476 (E_RNA) where: Base-Base interactions energy: -220.300 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.095 local terms energy: -102.429757 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -327.207821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.207821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.207821 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -103.115 Base-Backbone interact. energy: 0.479 local terms energy: -105.698857 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -261.107245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.107245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.107245 (E_RNA) where: Base-Base interactions energy: -166.161 where: short stacking energy: -84.753 Base-Backbone interact. energy: 0.353 local terms energy: -95.299190 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -18.174 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -315.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.178780 (E_RNA) where: Base-Base interactions energy: -213.079 where: short stacking energy: -84.971 Base-Backbone interact. energy: -1.472 local terms energy: -100.627241 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -204.496657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.496657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.496657 (E_RNA) where: Base-Base interactions energy: -119.308 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.251 local terms energy: -84.938416 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -120.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.398293 (E_RNA) where: Base-Base interactions energy: -46.317 where: short stacking energy: -42.213 Base-Backbone interact. energy: 0.061 local terms energy: -74.142067 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -4.620 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: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -112.949654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.949654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.949654 (E_RNA) where: Base-Base interactions energy: -61.626 where: short stacking energy: -33.199 Base-Backbone interact. energy: -0.132 local terms energy: -51.191515 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: 0.702 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -375.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.733533 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.169 local terms energy: -104.990207 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -380.574646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.574646 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.219 local terms energy: -115.659888 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.583 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -338.345689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.345689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.345689 (E_RNA) where: Base-Base interactions energy: -226.099 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.068 local terms energy: -112.179274 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -316.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.226604 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -88.348 Base-Backbone interact. energy: -1.089 local terms energy: -99.642408 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -14.410 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -333.695506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.695506 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -103.240 Base-Backbone interact. energy: 0.476 local terms energy: -101.154632 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -322.617590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.617590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.617590 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -84.558 Base-Backbone interact. energy: -0.364 local terms energy: -96.550642 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -280.951666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.951666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.951666 (E_RNA) where: Base-Base interactions energy: -188.600 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.191 local terms energy: -92.160258 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -16.248 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -256.614196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.614196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.614196 (E_RNA) where: Base-Base interactions energy: -167.332 where: short stacking energy: -79.964 Base-Backbone interact. energy: 0.661 local terms energy: -89.942429 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -119.251039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251039 (E_RNA) where: Base-Base interactions energy: -40.958 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.107 local terms energy: -78.186310 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -120.654866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.654866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.654866 (E_RNA) where: Base-Base interactions energy: -55.190 where: short stacking energy: -26.410 Base-Backbone interact. energy: 1.175 local terms energy: -66.640405 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -378.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.479711 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -109.723 Base-Backbone interact. energy: -0.176 local terms energy: -124.396585 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -377.576051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.576051 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.838 local terms energy: -107.527298 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -337.176584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.176584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176584 (E_RNA) where: Base-Base interactions energy: -219.404 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.249 local terms energy: -117.523728 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -21.167 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: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -336.799878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.799878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.799878 (E_RNA) where: Base-Base interactions energy: -223.270 where: short stacking energy: -104.770 Base-Backbone interact. energy: -0.001 local terms energy: -113.529003 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -347.422134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.422134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.422134 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.267 local terms energy: -108.312866 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -319.695739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.695739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.695739 (E_RNA) where: Base-Base interactions energy: -224.647 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.241 local terms energy: -94.807433 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -262.682209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.682209 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -75.435 Base-Backbone interact. energy: -0.052 local terms energy: -91.069361 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -290.110974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.110974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.110974 (E_RNA) where: Base-Base interactions energy: -195.594 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.995 local terms energy: -93.522511 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -135.988578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.988578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.988578 (E_RNA) where: Base-Base interactions energy: -56.913 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.280 local terms energy: -78.795687 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -13.484 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: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -136.838879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.838879 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.336 local terms energy: -78.073558 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -383.804981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.804981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804981 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.351 local terms energy: -114.096581 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -379.208030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208030 (E_RNA) where: Base-Base interactions energy: -268.265 where: short stacking energy: -107.404 Base-Backbone interact. energy: 0.404 local terms energy: -111.347559 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -340.761154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.761154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.761154 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -98.063 Base-Backbone interact. energy: 0.120 local terms energy: -110.361120 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.579 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -338.719809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.719809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.719809 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -100.202 Base-Backbone interact. energy: 0.029 local terms energy: -111.804087 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -16.778 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: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -336.782639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.782639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.782639 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -94.874 Base-Backbone interact. energy: -0.524 local terms energy: -104.158583 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -22.209 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -274.434280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.434280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.434280 (E_RNA) where: Base-Base interactions energy: -175.345 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.270 local terms energy: -98.819739 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -311.439249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.439249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.439249 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -92.218 Base-Backbone interact. energy: 0.647 local terms energy: -95.263129 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -25.276 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -288.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.102069 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.320 local terms energy: -95.887148 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -119.920277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.920277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.920277 (E_RNA) where: Base-Base interactions energy: -41.018 where: short stacking energy: -36.946 Base-Backbone interact. energy: -0.093 local terms energy: -78.809520 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -109.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.196847 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.175 local terms energy: -52.366060 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -7.903 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -383.259742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.259742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259742 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.205 local terms energy: -114.038293 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -380.544242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.544242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.544242 (E_RNA) where: Base-Base interactions energy: -262.461 where: short stacking energy: -107.228 Base-Backbone interact. energy: -0.250 local terms energy: -117.833237 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -335.687549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.687549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.687549 (E_RNA) where: Base-Base interactions energy: -220.391 where: short stacking energy: -98.767 Base-Backbone interact. energy: -0.107 local terms energy: -115.189712 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -336.012175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.012175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.012175 (E_RNA) where: Base-Base interactions energy: -220.753 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.461 local terms energy: -114.798270 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -333.164037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.164037 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.746 local terms energy: -101.904645 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -22.149 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: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -266.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.739800 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -78.472 Base-Backbone interact. energy: 0.362 local terms energy: -97.922098 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -305.093849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093849 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -95.954 Base-Backbone interact. energy: -0.633 local terms energy: -94.571496 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -288.628486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.628486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628486 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -74.356 Base-Backbone interact. energy: 0.121 local terms energy: -90.959418 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -15.484 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: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -173.893147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.893147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.893147 (E_RNA) where: Base-Base interactions energy: -99.902 where: short stacking energy: -54.646 Base-Backbone interact. energy: 0.108 local terms energy: -74.098975 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -102.604893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.604893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.604893 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -20.068 Base-Backbone interact. energy: -0.247 local terms energy: -55.121029 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: 7.023 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -387.106205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.106205 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.044 local terms energy: -113.400739 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -383.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.528221 (E_RNA) where: Base-Base interactions energy: -269.988 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.311 local terms energy: -113.228978 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -29.667 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -355.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.667179 (E_RNA) where: Base-Base interactions energy: -232.742 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.500 local terms energy: -122.425114 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -328.379491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379491 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.158 local terms energy: -110.637278 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -325.757022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757022 (E_RNA) where: Base-Base interactions energy: -228.065 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.291 local terms energy: -97.400694 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -302.374075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374075 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -88.148 Base-Backbone interact. energy: 0.144 local terms energy: -101.438201 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -266.380502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.380502 (E_RNA) where: Base-Base interactions energy: -167.359 where: short stacking energy: -80.282 Base-Backbone interact. energy: -0.722 local terms energy: -98.300092 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -21.341 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -257.717961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.717961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.717961 (E_RNA) where: Base-Base interactions energy: -170.861 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.170 local terms energy: -86.687542 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -188.606938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.606938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.606938 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -56.431 Base-Backbone interact. energy: -0.753 local terms energy: -77.984891 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -102.716564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.716564 (E_RNA) where: Base-Base interactions energy: -39.682 where: short stacking energy: -38.677 Base-Backbone interact. energy: 0.394 local terms energy: -63.428647 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -383.798508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.798508 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.124 local terms energy: -115.006845 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.480 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -379.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733759 (E_RNA) where: Base-Base interactions energy: -266.030 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.287 local terms energy: -113.417270 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -349.989571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.989571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.989571 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.935 local terms energy: -119.714763 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -333.445162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.445162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.445162 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -101.600 Base-Backbone interact. energy: -0.816 local terms energy: -111.597648 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.310 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -350.269617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.269617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.269617 (E_RNA) where: Base-Base interactions energy: -239.077 where: short stacking energy: -91.569 Base-Backbone interact. energy: -1.047 local terms energy: -110.145379 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -13.035 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: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -255.645677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.645677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.645677 (E_RNA) where: Base-Base interactions energy: -160.286 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.264 local terms energy: -95.095840 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -270.620274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.620274 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -87.825 Base-Backbone interact. energy: -0.697 local terms energy: -101.270666 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -256.168873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.168873 (E_RNA) where: Base-Base interactions energy: -167.356 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.076 local terms energy: -88.736481 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -182.782374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.782374 (E_RNA) where: Base-Base interactions energy: -93.791 where: short stacking energy: -50.275 Base-Backbone interact. energy: -0.271 local terms energy: -88.720309 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.503 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.350995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350995 (E_RNA) where: Base-Base interactions energy: -36.474 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.277 local terms energy: -73.600501 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -3.043 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -385.631836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.631836 (E_RNA) where: Base-Base interactions energy: -276.535 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.224 local terms energy: -108.872805 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -35.520 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -354.111350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.111350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.111350 (E_RNA) where: Base-Base interactions energy: -237.563 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.007 local terms energy: -116.541069 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -31.961 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -366.629929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.629929 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -102.842 Base-Backbone interact. energy: 1.251 local terms energy: -106.407914 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -353.807386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.807386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.807386 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.631 local terms energy: -111.339955 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -22.142 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: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -327.932041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932041 (E_RNA) where: Base-Base interactions energy: -214.951 where: short stacking energy: -99.557 Base-Backbone interact. energy: -1.058 local terms energy: -111.922990 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -27.256 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -289.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.531339 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.063 local terms energy: -95.309505 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -279.491648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.491648 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -83.643 Base-Backbone interact. energy: -0.425 local terms energy: -81.714914 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -238.381671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.381671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381671 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.273 local terms energy: -86.922792 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -11.822 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -174.497474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.497474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.497474 (E_RNA) where: Base-Base interactions energy: -95.858 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.222 local terms energy: -78.417405 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -139.251095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.251095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.251095 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -42.927 Base-Backbone interact. energy: 0.280 local terms energy: -72.624657 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -385.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484489 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -119.470 Base-Backbone interact. energy: 0.165 local terms energy: -115.104655 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -351.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.799667 (E_RNA) where: Base-Base interactions energy: -233.676 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.129 local terms energy: -117.994531 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -364.037110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.037110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.037110 (E_RNA) where: Base-Base interactions energy: -250.055 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.419 local terms energy: -113.563494 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -31.137 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: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -338.333312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.333312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333312 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.092 local terms energy: -112.255755 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -311.914985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914985 (E_RNA) where: Base-Base interactions energy: -207.920 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.395 local terms energy: -103.599508 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -9.843 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -319.092219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.092219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.092219 (E_RNA) where: Base-Base interactions energy: -219.591 where: short stacking energy: -101.582 Base-Backbone interact. energy: 1.158 local terms energy: -100.659130 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.215 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: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -272.757730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.757730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.757730 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.544 local terms energy: -91.382888 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -272.569348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.569348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.569348 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.223 local terms energy: -99.378717 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -13.698 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -134.109925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.109925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.109925 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -26.504 Base-Backbone interact. energy: -0.797 local terms energy: -78.780486 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -185.921237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.921237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.921237 (E_RNA) where: Base-Base interactions energy: -104.441 where: short stacking energy: -53.427 Base-Backbone interact. energy: 0.341 local terms energy: -81.820652 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -1.136 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -384.008074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.008074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.008074 (E_RNA) where: Base-Base interactions energy: -264.022 where: short stacking energy: -106.564 Base-Backbone interact. energy: -1.119 local terms energy: -118.867247 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -372.391277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.391277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.391277 (E_RNA) where: Base-Base interactions energy: -257.088 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.139 local terms energy: -115.163945 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -335.804054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.804054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.804054 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.126 local terms energy: -102.634633 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -30.570 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -337.403387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.403387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.403387 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -92.980 Base-Backbone interact. energy: 0.283 local terms energy: -104.969146 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -296.037079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.037079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037079 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.191 local terms energy: -90.837128 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -304.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833627 (E_RNA) where: Base-Base interactions energy: -212.659 where: short stacking energy: -89.649 Base-Backbone interact. energy: -0.027 local terms energy: -92.147010 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -16.045 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -319.454997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454997 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.046 local terms energy: -109.967322 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -243.843178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.843178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843178 (E_RNA) where: Base-Base interactions energy: -159.446 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.601 local terms energy: -83.796463 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -16.005 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -141.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.520871 (E_RNA) where: Base-Base interactions energy: -68.774 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.753 local terms energy: -71.994069 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -137.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.848274 (E_RNA) where: Base-Base interactions energy: -75.000 where: short stacking energy: -39.077 Base-Backbone interact. energy: 1.639 local terms energy: -64.486816 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -379.060585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.060585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.060585 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.327 local terms energy: -114.247237 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -363.373326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.373326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373326 (E_RNA) where: Base-Base interactions energy: -250.746 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.244 local terms energy: -112.383207 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -350.097253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.097253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.097253 (E_RNA) where: Base-Base interactions energy: -236.771 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.354 local terms energy: -112.971876 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -25.832 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: 308 Temperature: 1.050000 Total energy: -338.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847973 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -103.831 Base-Backbone interact. energy: 0.965 local terms energy: -107.180740 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -317.958647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.958647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.958647 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.202 local terms energy: -109.692847 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.803 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: 308 Temperature: 1.150000 Total energy: -293.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.579517 (E_RNA) where: Base-Base interactions energy: -201.304 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.470 local terms energy: -91.805615 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -311.983915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.983915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.983915 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.079 local terms energy: -95.276568 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -20.913 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -227.004340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.004340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.004340 (E_RNA) where: Base-Base interactions energy: -160.570 where: short stacking energy: -71.090 Base-Backbone interact. energy: -1.026 local terms energy: -65.408547 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -4.416 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -127.581667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.581667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.581667 (E_RNA) where: Base-Base interactions energy: -52.075 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.146 local terms energy: -75.360814 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -9.596 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: 308 Temperature: 1.350000 Total energy: -143.249183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.249183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.249183 (E_RNA) where: Base-Base interactions energy: -70.403 where: short stacking energy: -38.279 Base-Backbone interact. energy: 0.919 local terms energy: -73.765440 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -1.135 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -381.052551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.052551 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.598 local terms energy: -109.627153 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -370.888019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.888019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.888019 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.099 local terms energy: -115.999636 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -354.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658607 (E_RNA) where: Base-Base interactions energy: -238.088 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.576 local terms energy: -115.994473 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -324.361069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.361069 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -98.473 Base-Backbone interact. energy: -1.416 local terms energy: -111.693225 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -327.857089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857089 (E_RNA) where: Base-Base interactions energy: -225.385 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.157 local terms energy: -102.314918 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -26.257 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: 309 Temperature: 1.150000 Total energy: -330.871790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871790 (E_RNA) where: Base-Base interactions energy: -219.273 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.203 local terms energy: -111.395258 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -295.290087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.290087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.290087 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.227 local terms energy: -93.636391 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -16.696 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -123.513344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.513344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.513344 (E_RNA) where: Base-Base interactions energy: -46.569 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.449 local terms energy: -76.496305 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -9.612 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -196.631794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631794 (E_RNA) where: Base-Base interactions energy: -110.305 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.275 local terms energy: -86.051780 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -107.382381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.382381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.382381 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -39.386 Base-Backbone interact. energy: 0.658 local terms energy: -68.649487 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -365.755832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755832 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -101.974 Base-Backbone interact. energy: -0.122 local terms energy: -107.185929 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -381.852069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.852069 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.206 local terms energy: -112.494136 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -9.105 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -344.139912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.139912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.139912 (E_RNA) where: Base-Base interactions energy: -228.178 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.204 local terms energy: -115.757464 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -351.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.061087 (E_RNA) where: Base-Base interactions energy: -241.133 where: short stacking energy: -103.835 Base-Backbone interact. energy: 1.896 local terms energy: -111.824051 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -329.030115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.030115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.030115 (E_RNA) where: Base-Base interactions energy: -226.545 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.677 local terms energy: -101.808084 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -30.424 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -312.729794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.729794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.729794 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.460 local terms energy: -85.862578 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -20.007 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -303.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207774 (E_RNA) where: Base-Base interactions energy: -203.523 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.140 local terms energy: -99.544316 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -20.806 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -127.414296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.414296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.414296 (E_RNA) where: Base-Base interactions energy: -51.929 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.448 local terms energy: -75.036751 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -3.588 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: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -206.508115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.508115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.508115 (E_RNA) where: Base-Base interactions energy: -129.420 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.147 local terms energy: -76.941175 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.696758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.696758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.696758 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.607 local terms energy: -62.304261 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -375.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296655 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.139 local terms energy: -114.082377 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -376.982961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982961 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.432 local terms energy: -110.274665 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -334.965831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.965831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.965831 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.038 local terms energy: -109.811500 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -326.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.226644 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.163 local terms energy: -104.567752 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -330.641880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.641880 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.247 local terms energy: -102.098334 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.541 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -308.302652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.302652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.302652 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -90.867 Base-Backbone interact. energy: 0.732 local terms energy: -103.117299 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -302.615456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.615456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.615456 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -79.678 Base-Backbone interact. energy: 1.082 local terms energy: -109.955608 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -24.748 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -209.925120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.925120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.925120 (E_RNA) where: Base-Base interactions energy: -124.103 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.449 local terms energy: -85.373387 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -136.465200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.465200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.465200 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.227 local terms energy: -83.664316 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -17.542 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: 311 Temperature: 1.350000 Total energy: -120.426663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.426663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.426663 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -36.267 Base-Backbone interact. energy: 0.097 local terms energy: -74.180177 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 3.646 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: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -387.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.141015 (E_RNA) where: Base-Base interactions energy: -272.684 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.192 local terms energy: -114.265140 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.411 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -385.855290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.855290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.855290 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.406 local terms energy: -119.188115 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -325.766877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.766877 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.140 local terms energy: -102.470928 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -324.307372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.307372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.307372 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.209 local terms energy: -111.190133 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -320.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.376899 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.110 local terms energy: -109.288057 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -300.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.017364 (E_RNA) where: Base-Base interactions energy: -195.134 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.077 local terms energy: -104.806278 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -22.502 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: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -311.850586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850586 (E_RNA) where: Base-Base interactions energy: -213.044 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.112 local terms energy: -98.694265 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.283 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -212.120192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.120192 (E_RNA) where: Base-Base interactions energy: -128.680 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.246 local terms energy: -83.193645 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -10.406 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -124.494858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.494858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.494858 (E_RNA) where: Base-Base interactions energy: -53.422 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.073 local terms energy: -70.999278 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -113.502482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.502482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.502482 (E_RNA) where: Base-Base interactions energy: -38.273 where: short stacking energy: -38.197 Base-Backbone interact. energy: -0.902 local terms energy: -74.327445 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -383.058913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058913 (E_RNA) where: Base-Base interactions energy: -265.216 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.241 local terms energy: -117.602354 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -381.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.483966 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -110.705 Base-Backbone interact. energy: 0.369 local terms energy: -114.316452 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -340.950575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.950575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.950575 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -98.876 Base-Backbone interact. energy: -1.900 local terms energy: -109.333263 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -333.623712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.623712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.623712 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -99.610 Base-Backbone interact. energy: 3.913 local terms energy: -109.502479 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -23.972 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -337.433213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.433213 (E_RNA) where: Base-Base interactions energy: -220.785 where: short stacking energy: -103.377 Base-Backbone interact. energy: 0.626 local terms energy: -117.274304 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -31.394 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -313.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.689261 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -84.034 Base-Backbone interact. energy: 0.057 local terms energy: -102.943845 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.809 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -284.326390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.326390 (E_RNA) where: Base-Base interactions energy: -191.549 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.569 local terms energy: -92.208209 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.896 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -209.012679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.012679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.012679 (E_RNA) where: Base-Base interactions energy: -128.903 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.263 local terms energy: -79.847098 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -114.187674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.187674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.187674 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.183 local terms energy: -59.813449 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -125.082579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.082579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.082579 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -45.110 Base-Backbone interact. energy: 0.278 local terms energy: -74.956035 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.674145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.674145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.674145 (E_RNA) where: Base-Base interactions energy: -266.903 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.169 local terms energy: -123.602064 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -386.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707739 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.605 local terms energy: -121.030819 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.658 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -338.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121876 (E_RNA) where: Base-Base interactions energy: -238.579 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.253 local terms energy: -99.290006 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -328.152185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.152185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.152185 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.702 local terms energy: -110.372651 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -25.585 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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -327.579841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579841 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.066 local terms energy: -102.650438 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -18.897 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -342.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.291296 (E_RNA) where: Base-Base interactions energy: -232.713 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.254 local terms energy: -109.323717 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -31.161 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -298.046793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.046793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.046793 (E_RNA) where: Base-Base interactions energy: -198.423 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.032 local terms energy: -99.591371 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -22.033 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -254.822464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.822464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.822464 (E_RNA) where: Base-Base interactions energy: -166.147 where: short stacking energy: -68.730 Base-Backbone interact. energy: -1.747 local terms energy: -86.929095 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -126.465177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.465177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.465177 (E_RNA) where: Base-Base interactions energy: -48.092 where: short stacking energy: -49.392 Base-Backbone interact. energy: -0.293 local terms energy: -78.079505 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -11.099 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -110.123182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.123182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.123182 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -47.414 Base-Backbone interact. energy: 0.854 local terms energy: -59.996426 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -5.636 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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -388.841130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841130 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.498 local terms energy: -125.368792 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -388.297573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.297573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.297573 (E_RNA) where: Base-Base interactions energy: -263.068 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.879 local terms energy: -124.350504 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -360.562372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.562372 (E_RNA) where: Base-Base interactions energy: -245.207 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.268 local terms energy: -115.086638 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -26.631 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -329.538562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.538562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538562 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.219 local terms energy: -113.612249 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -31.011 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -322.073548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.073548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.073548 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.668 local terms energy: -103.340756 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.520 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -328.078028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.078028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.078028 (E_RNA) where: Base-Base interactions energy: -224.941 where: short stacking energy: -95.538 Base-Backbone interact. energy: -0.153 local terms energy: -102.984095 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -290.216444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.216444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.216444 (E_RNA) where: Base-Base interactions energy: -190.375 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.085 local terms energy: -99.756563 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -267.931258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.931258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.931258 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -78.764 Base-Backbone interact. energy: -0.660 local terms energy: -96.184344 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -112.323526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.323526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323526 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -38.220 Base-Backbone interact. energy: 0.384 local terms energy: -68.843439 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -153.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.705425 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.896 local terms energy: -73.729927 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -396.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.260693 (E_RNA) where: Base-Base interactions energy: -276.788 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.537 local terms energy: -118.935553 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -383.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.925177 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.550 local terms energy: -115.039313 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.013 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -355.683601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.683601 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.482 local terms energy: -113.837842 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -349.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567892 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.829 local terms energy: -106.146354 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -343.822571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.822571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.822571 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -96.825 Base-Backbone interact. energy: 0.156 local terms energy: -98.117239 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -321.767146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.767146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.767146 (E_RNA) where: Base-Base interactions energy: -220.796 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.698 local terms energy: -100.273166 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -305.332411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332411 (E_RNA) where: Base-Base interactions energy: -203.801 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.731 local terms energy: -100.799834 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -275.018583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018583 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.393 local terms energy: -85.497755 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -195.263597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.263597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.263597 (E_RNA) where: Base-Base interactions energy: -115.522 where: short stacking energy: -55.005 Base-Backbone interact. energy: 1.026 local terms energy: -80.767345 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -143.323567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.323567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.323567 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -44.772 Base-Backbone interact. energy: 0.332 local terms energy: -70.924469 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -388.159142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.159142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.159142 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.125 local terms energy: -116.480788 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -366.525893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525893 (E_RNA) where: Base-Base interactions energy: -245.572 where: short stacking energy: -101.487 Base-Backbone interact. energy: -1.625 local terms energy: -119.329006 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -369.152429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.152429 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.376 local terms energy: -114.934608 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -31.606 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -340.635257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.635257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635257 (E_RNA) where: Base-Base interactions energy: -233.935 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.202 local terms energy: -106.498299 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -28.785 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -331.755708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755708 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -104.562 Base-Backbone interact. energy: 1.244 local terms energy: -105.834249 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -335.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.494510 (E_RNA) where: Base-Base interactions energy: -223.035 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.079 local terms energy: -112.381156 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -281.028047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.028047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.028047 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.599 local terms energy: -86.838197 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -252.562410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.562410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562410 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.136 local terms energy: -90.425962 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -18.429 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -226.060539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060539 (E_RNA) where: Base-Base interactions energy: -139.513 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.642 local terms energy: -85.905603 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -14.018 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -137.013353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.013353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.013353 (E_RNA) where: Base-Base interactions energy: -67.626 where: short stacking energy: -39.503 Base-Backbone interact. energy: 1.911 local terms energy: -71.297830 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -388.975451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.975451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.975451 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -114.099 Base-Backbone interact. energy: 0.487 local terms energy: -120.571729 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -368.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255176 (E_RNA) where: Base-Base interactions energy: -246.097 where: short stacking energy: -103.066 Base-Backbone interact. energy: -0.862 local terms energy: -121.295590 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -29.414 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: 318 Temperature: 1.000000 Total energy: -350.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482481 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.308 local terms energy: -113.512748 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -30.401 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -365.250190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.250190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250190 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -102.992 Base-Backbone interact. energy: -0.710 local terms energy: -114.260710 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -32.863 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: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -341.862471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.862471 (E_RNA) where: Base-Base interactions energy: -234.603 where: short stacking energy: -97.672 Base-Backbone interact. energy: -0.799 local terms energy: -106.459636 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.245 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -327.848884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.848884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.848884 (E_RNA) where: Base-Base interactions energy: -224.219 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.453 local terms energy: -103.176282 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -292.250185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.250185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.250185 (E_RNA) where: Base-Base interactions energy: -182.221 where: short stacking energy: -79.956 Base-Backbone interact. energy: -1.015 local terms energy: -109.014479 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -17.408 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -293.138881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.138881 (E_RNA) where: Base-Base interactions energy: -194.945 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.119 local terms energy: -98.075583 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -239.503798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.503798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.503798 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -62.016 Base-Backbone interact. energy: -0.206 local terms energy: -93.371751 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -16.681 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -122.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.013111 (E_RNA) where: Base-Base interactions energy: -44.186 where: short stacking energy: -44.186 Base-Backbone interact. energy: 0.187 local terms energy: -78.014395 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -381.631521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631521 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -103.017 Base-Backbone interact. energy: -0.767 local terms energy: -116.261085 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.801 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -346.182560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.182560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.182560 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.133 local terms energy: -113.371631 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -358.447645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.447645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.447645 (E_RNA) where: Base-Base interactions energy: -251.580 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.430 local terms energy: -106.437701 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -371.894744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894744 (E_RNA) where: Base-Base interactions energy: -259.576 where: short stacking energy: -106.326 Base-Backbone interact. energy: -1.175 local terms energy: -111.144076 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -311.975439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.975439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975439 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.289 local terms energy: -94.890854 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.891 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -283.254891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.254891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.254891 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -79.618 Base-Backbone interact. energy: -0.762 local terms energy: -104.065717 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -325.440065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.440065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.440065 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.211 local terms energy: -99.286169 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -280.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.310591 (E_RNA) where: Base-Base interactions energy: -195.840 where: short stacking energy: -72.178 Base-Backbone interact. energy: 0.381 local terms energy: -84.851406 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -241.066364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.066364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.066364 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -74.560 Base-Backbone interact. energy: 0.181 local terms energy: -82.705073 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -114.048884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.048884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.048884 (E_RNA) where: Base-Base interactions energy: -34.048 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.249 local terms energy: -79.751931 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.823 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -378.212544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212544 (E_RNA) where: Base-Base interactions energy: -258.210 where: short stacking energy: -98.583 Base-Backbone interact. energy: 0.443 local terms energy: -120.445939 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -345.133487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.133487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.133487 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -87.710 Base-Backbone interact. energy: 1.430 local terms energy: -118.160253 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -374.425605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425605 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.312 local terms energy: -111.860534 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -351.971922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.971922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971922 (E_RNA) where: Base-Base interactions energy: -248.936 where: short stacking energy: -99.966 Base-Backbone interact. energy: -1.235 local terms energy: -101.800652 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -12.299 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -322.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.260163 (E_RNA) where: Base-Base interactions energy: -217.725 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.258 local terms energy: -104.277367 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -287.987052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.987052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.987052 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -83.012 Base-Backbone interact. energy: 0.910 local terms energy: -94.463543 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -319.499678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.499678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.499678 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -92.285 Base-Backbone interact. energy: 0.089 local terms energy: -96.592047 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.671 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -266.960296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.960296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.960296 (E_RNA) where: Base-Base interactions energy: -182.208 where: short stacking energy: -68.123 Base-Backbone interact. energy: -1.071 local terms energy: -83.681835 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -266.253313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.253313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.253313 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -78.006 Base-Backbone interact. energy: 0.035 local terms energy: -97.050889 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.715 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -134.690588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.690588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.690588 (E_RNA) where: Base-Base interactions energy: -58.482 where: short stacking energy: -47.480 Base-Backbone interact. energy: 0.011 local terms energy: -76.220475 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -377.010458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.010458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.010458 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.363 local terms energy: -115.114210 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -31.463 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -386.299608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.299608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.299608 (E_RNA) where: Base-Base interactions energy: -275.675 where: short stacking energy: -109.115 Base-Backbone interact. energy: -0.695 local terms energy: -109.929261 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -32.084 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -351.455211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.455211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.455211 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -93.216 Base-Backbone interact. energy: 1.960 local terms energy: -110.672539 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -22.884 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -344.336668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.336668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.336668 (E_RNA) where: Base-Base interactions energy: -224.840 where: short stacking energy: -86.004 Base-Backbone interact. energy: -1.844 local terms energy: -117.652636 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -306.381588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.381588 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.477 local terms energy: -92.296753 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -336.372450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.372450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.372450 (E_RNA) where: Base-Base interactions energy: -232.320 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.090 local terms energy: -103.962314 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -255.485142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.485142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.485142 (E_RNA) where: Base-Base interactions energy: -162.267 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.672 local terms energy: -92.545581 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -16.416 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: 321 Temperature: 1.250000 Total energy: -302.991815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.991815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.991815 (E_RNA) where: Base-Base interactions energy: -198.513 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.068 local terms energy: -104.410736 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -233.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.485994 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.203 local terms energy: -80.784949 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -16.293 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -107.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.282747 (E_RNA) where: Base-Base interactions energy: -37.375 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.756 local terms energy: -69.151444 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -2.249 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -384.457669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.457669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.457669 (E_RNA) where: Base-Base interactions energy: -274.476 where: short stacking energy: -101.336 Base-Backbone interact. energy: 0.159 local terms energy: -110.140667 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -384.086570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.086570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.086570 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.246 local terms energy: -119.161770 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -352.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.007062 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -97.146 Base-Backbone interact. energy: 0.221 local terms energy: -103.236328 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -18.143 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: 322 Temperature: 1.050000 Total energy: -348.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052020 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.066 local terms energy: -103.144913 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -319.632297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.632297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632297 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -89.916 Base-Backbone interact. energy: -1.384 local terms energy: -93.937501 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -314.353293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.353293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.353293 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.770 local terms energy: -100.472774 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -8.503 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -288.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.812095 (E_RNA) where: Base-Base interactions energy: -187.120 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.173 local terms energy: -101.519601 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -247.588304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.588304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.588304 (E_RNA) where: Base-Base interactions energy: -164.761 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.680 local terms energy: -82.146642 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -246.852276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.852276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.852276 (E_RNA) where: Base-Base interactions energy: -154.984 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.785 local terms energy: -91.083144 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -155.006999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.006999 (E_RNA) where: Base-Base interactions energy: -94.410 where: short stacking energy: -48.287 Base-Backbone interact. energy: -0.257 local terms energy: -60.339391 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: 0.357 tors. eta vs tors. theta energy: -10.517 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: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -389.147753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.147753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147753 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.697 local terms energy: -118.483459 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -386.748296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.748296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.748296 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -110.115 Base-Backbone interact. energy: -1.303 local terms energy: -111.060546 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -351.459963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.459963 (E_RNA) where: Base-Base interactions energy: -243.781 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.779 local terms energy: -106.900740 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.456 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -348.803694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.803694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803694 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -96.507 Base-Backbone interact. energy: 0.298 local terms energy: -105.360511 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -23.852 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -319.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122522 (E_RNA) where: Base-Base interactions energy: -223.010 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.489 local terms energy: -95.623961 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -302.069529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.069529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.069529 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.494 local terms energy: -102.862797 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -13.776 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -310.788523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.788523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.788523 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.103 local terms energy: -92.737833 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -262.048199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.048199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.048199 (E_RNA) where: Base-Base interactions energy: -170.274 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.387 local terms energy: -91.388110 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.371 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -245.143448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.143448 (E_RNA) where: Base-Base interactions energy: -157.639 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.284 local terms energy: -87.220436 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -117.523696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.523696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.523696 (E_RNA) where: Base-Base interactions energy: -46.324 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.230 local terms energy: -70.969331 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -390.780365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.780365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.780365 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.804 local terms energy: -115.505100 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -388.983486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983486 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.162 local terms energy: -119.981030 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.146 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -357.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.196555 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -94.346 Base-Backbone interact. energy: -1.012 local terms energy: -109.742407 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -351.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330512 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.081 local terms energy: -106.205589 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -330.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.903173 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -106.983 Base-Backbone interact. energy: 0.335 local terms energy: -105.999056 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -324.636079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.636079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.636079 (E_RNA) where: Base-Base interactions energy: -215.084 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.037 local terms energy: -109.515420 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -309.071516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.071516 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -88.109 Base-Backbone interact. energy: 0.394 local terms energy: -100.685012 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -310.801410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.801410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.801410 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.234 local terms energy: -102.795977 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -241.463260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.463260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.463260 (E_RNA) where: Base-Base interactions energy: -158.612 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.723 local terms energy: -82.128356 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -113.335883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.335883 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -36.294 Base-Backbone interact. energy: 1.611 local terms energy: -68.827126 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -387.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.916636 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -111.413 Base-Backbone interact. energy: -0.447 local terms energy: -112.009148 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -13.285 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -381.650061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.650061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650061 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.490 local terms energy: -112.239652 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -350.668778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.668778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.668778 (E_RNA) where: Base-Base interactions energy: -248.523 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.291 local terms energy: -101.854640 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -351.298454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.298454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.298454 (E_RNA) where: Base-Base interactions energy: -245.207 where: short stacking energy: -100.339 Base-Backbone interact. energy: 1.434 local terms energy: -107.525856 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -22.284 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: 325 Temperature: 1.100000 Total energy: -315.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.739007 (E_RNA) where: Base-Base interactions energy: -217.573 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.812 local terms energy: -97.353450 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -17.050 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -320.844545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844545 (E_RNA) where: Base-Base interactions energy: -218.664 where: short stacking energy: -96.209 Base-Backbone interact. energy: 0.425 local terms energy: -102.605693 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -309.210988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.210988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.210988 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.077 local terms energy: -104.699361 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -310.767348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.767348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.767348 (E_RNA) where: Base-Base interactions energy: -206.990 where: short stacking energy: -93.536 Base-Backbone interact. energy: -0.616 local terms energy: -103.160987 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -216.258621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.258621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.258621 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.585 local terms energy: -79.558381 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -121.629957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.629957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.629957 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -32.685 Base-Backbone interact. energy: 0.374 local terms energy: -60.588089 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -393.669135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.669135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.669135 (E_RNA) where: Base-Base interactions energy: -280.460 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.253 local terms energy: -112.956535 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -380.267582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.267582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.267582 (E_RNA) where: Base-Base interactions energy: -261.771 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.553 local terms energy: -117.942868 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -356.629639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.629639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.629639 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -95.512 Base-Backbone interact. energy: -0.033 local terms energy: -108.986802 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -343.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.758773 (E_RNA) where: Base-Base interactions energy: -246.721 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.158 local terms energy: -96.880372 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -323.230774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.230774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.230774 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.336 local terms energy: -106.842359 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -292.189992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.189992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.189992 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -91.230 Base-Backbone interact. energy: 0.018 local terms energy: -89.321358 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -307.386776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.386776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.386776 (E_RNA) where: Base-Base interactions energy: -206.075 where: short stacking energy: -85.264 Base-Backbone interact. energy: 2.548 local terms energy: -103.860348 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -26.870 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -296.064286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.064286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.064286 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.177 local terms energy: -89.954265 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -231.250064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250064 (E_RNA) where: Base-Base interactions energy: -151.487 where: short stacking energy: -63.142 Base-Backbone interact. energy: -1.394 local terms energy: -78.368728 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -112.091158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091158 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -31.997 Base-Backbone interact. energy: 0.500 local terms energy: -73.010079 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -386.728203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.728203 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.190 local terms energy: -115.199145 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -32.657 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -363.583178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583178 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -103.370 Base-Backbone interact. energy: -0.341 local terms energy: -110.942058 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -26.822 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -367.007930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.007930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007930 (E_RNA) where: Base-Base interactions energy: -253.472 where: short stacking energy: -112.196 Base-Backbone interact. energy: 2.849 local terms energy: -116.385126 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -326.911744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.911744 (E_RNA) where: Base-Base interactions energy: -226.617 where: short stacking energy: -88.668 Base-Backbone interact. energy: 0.656 local terms energy: -100.951151 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -328.725683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.725683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.725683 (E_RNA) where: Base-Base interactions energy: -227.533 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.771 local terms energy: -100.421892 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.623 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -300.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.025091 (E_RNA) where: Base-Base interactions energy: -202.613 where: short stacking energy: -92.999 Base-Backbone interact. energy: -1.202 local terms energy: -96.210220 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -309.431737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.431737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431737 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.352 local terms energy: -103.557381 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -26.430 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -261.259230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.259230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.259230 (E_RNA) where: Base-Base interactions energy: -179.106 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.573 local terms energy: -81.579680 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -12.604 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -189.344889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.344889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.344889 (E_RNA) where: Base-Base interactions energy: -111.361 where: short stacking energy: -58.100 Base-Backbone interact. energy: 2.024 local terms energy: -80.007721 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -11.338 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: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -128.605580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.605580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.605580 (E_RNA) where: Base-Base interactions energy: -78.933 where: short stacking energy: -42.672 Base-Backbone interact. energy: 0.735 local terms energy: -50.407567 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -384.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387979 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -104.679 Base-Backbone interact. energy: 0.447 local terms energy: -120.399956 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -365.655541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.655541 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.517 local terms energy: -118.023655 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -362.800963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.800963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.800963 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.339 local terms energy: -118.038459 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -345.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.769888 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -107.680 Base-Backbone interact. energy: -1.552 local terms energy: -108.867931 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -324.471475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.471475 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.200 local terms energy: -108.359853 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -310.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.363945 (E_RNA) where: Base-Base interactions energy: -211.265 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.307 local terms energy: -98.791985 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -273.184624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184624 (E_RNA) where: Base-Base interactions energy: -192.443 where: short stacking energy: -75.344 Base-Backbone interact. energy: -0.273 local terms energy: -80.468609 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -259.362860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.362860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.362860 (E_RNA) where: Base-Base interactions energy: -176.832 where: short stacking energy: -80.761 Base-Backbone interact. energy: 0.041 local terms energy: -82.571475 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -214.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.839022 (E_RNA) where: Base-Base interactions energy: -130.841 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.247 local terms energy: -83.751651 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -11.976 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -113.224641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224641 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -46.609 Base-Backbone interact. energy: 0.853 local terms energy: -58.286424 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -13.281 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -378.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326592 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.102 local terms energy: -112.000549 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -363.190035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.190035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.190035 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -94.005 Base-Backbone interact. energy: 0.221 local terms energy: -115.196432 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -24.539 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -354.131054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131054 (E_RNA) where: Base-Base interactions energy: -245.224 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.742 local terms energy: -108.164474 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -356.315689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.315689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.315689 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -114.610 Base-Backbone interact. energy: -0.609 local terms energy: -115.809746 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.900 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -328.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.073407 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.115 local terms energy: -110.730393 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -316.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.066875 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -101.903 Base-Backbone interact. energy: 0.438 local terms energy: -100.231407 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -278.476495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.476495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.476495 (E_RNA) where: Base-Base interactions energy: -181.184 where: short stacking energy: -84.698 Base-Backbone interact. energy: -0.038 local terms energy: -97.253984 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -285.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.229831 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -78.779 Base-Backbone interact. energy: -0.146 local terms energy: -96.963005 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -18.588 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -272.338212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.338212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.338212 (E_RNA) where: Base-Base interactions energy: -181.684 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.086 local terms energy: -90.568472 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -145.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.141677 (E_RNA) where: Base-Base interactions energy: -81.814 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.837 local terms energy: -62.490843 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -371.964688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.964688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.964688 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.228 local terms energy: -111.798410 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.196 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -359.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.431880 (E_RNA) where: Base-Base interactions energy: -248.661 where: short stacking energy: -99.373 Base-Backbone interact. energy: -0.381 local terms energy: -110.389890 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -23.868 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -367.854965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.854965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.854965 (E_RNA) where: Base-Base interactions energy: -253.057 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.891 local terms energy: -113.907150 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -345.819457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819457 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -103.686 Base-Backbone interact. energy: -1.073 local terms energy: -106.791845 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -336.086796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.086796 (E_RNA) where: Base-Base interactions energy: -226.602 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.266 local terms energy: -109.219118 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -308.539079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.539079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.539079 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.202 local terms energy: -100.806612 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -312.127516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.127516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127516 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.006 local terms energy: -115.099073 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.415 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -298.964618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.964618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.964618 (E_RNA) where: Base-Base interactions energy: -201.190 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.137 local terms energy: -97.637222 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -13.557 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: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -286.088355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.088355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.088355 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -82.124 Base-Backbone interact. energy: 1.382 local terms energy: -89.185039 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -21.007 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -157.874061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.874061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.874061 (E_RNA) where: Base-Base interactions energy: -85.186 where: short stacking energy: -53.593 Base-Backbone interact. energy: 1.726 local terms energy: -74.413831 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -373.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881787 (E_RNA) where: Base-Base interactions energy: -256.650 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.026 local terms energy: -117.205087 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -371.639283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.639283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.639283 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.318 local terms energy: -117.070887 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -349.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.885352 (E_RNA) where: Base-Base interactions energy: -242.460 where: short stacking energy: -93.610 Base-Backbone interact. energy: -0.964 local terms energy: -106.461639 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -336.434274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.434274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.434274 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.048 local terms energy: -107.909263 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -344.473821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.473821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.473821 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -109.648 Base-Backbone interact. energy: 0.075 local terms energy: -109.349815 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -324.397948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.397948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.397948 (E_RNA) where: Base-Base interactions energy: -216.606 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.494 local terms energy: -107.298321 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -313.159573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.159573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.159573 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.074 local terms energy: -91.892915 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -301.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.075218 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -96.765 Base-Backbone interact. energy: 1.683 local terms energy: -86.221853 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -302.360262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.360262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.360262 (E_RNA) where: Base-Base interactions energy: -202.648 where: short stacking energy: -95.540 Base-Backbone interact. energy: -1.233 local terms energy: -98.479225 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -145.668755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.668755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.668755 (E_RNA) where: Base-Base interactions energy: -70.561 where: short stacking energy: -38.772 Base-Backbone interact. energy: 0.456 local terms energy: -75.563818 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -384.499099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.499099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.499099 (E_RNA) where: Base-Base interactions energy: -271.020 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.153 local terms energy: -113.326059 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -367.396698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.396698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.396698 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -105.293 Base-Backbone interact. energy: 0.324 local terms energy: -105.521925 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -25.734 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -356.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.087010 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.104 local terms energy: -123.630532 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -342.040058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.040058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.040058 (E_RNA) where: Base-Base interactions energy: -236.511 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.289 local terms energy: -105.239899 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -21.264 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -346.178971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.178971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.178971 (E_RNA) where: Base-Base interactions energy: -230.551 where: short stacking energy: -102.077 Base-Backbone interact. energy: 0.354 local terms energy: -115.982749 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -328.345778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.345778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.345778 (E_RNA) where: Base-Base interactions energy: -219.674 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.313 local terms energy: -108.358939 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.033 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -325.109494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.109494 (E_RNA) where: Base-Base interactions energy: -225.418 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.134 local terms energy: -99.557514 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.919 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -300.247746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.247746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.247746 (E_RNA) where: Base-Base interactions energy: -208.037 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.224 local terms energy: -91.987137 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -11.537 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -281.613309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.613309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613309 (E_RNA) where: Base-Base interactions energy: -180.070 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.955 local terms energy: -100.588336 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -127.597166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.597166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.597166 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.111 local terms energy: -64.241226 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -379.008517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.008517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008517 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.315 local terms energy: -118.622856 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.806 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -363.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.316654 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.110 local terms energy: -122.797079 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -35.686 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -360.401977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.401977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.401977 (E_RNA) where: Base-Base interactions energy: -251.345 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.357 local terms energy: -108.699915 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -24.981 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -345.968606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.968606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.968606 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.209 local terms energy: -111.271801 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -346.077595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.077595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.077595 (E_RNA) where: Base-Base interactions energy: -233.237 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.291 local terms energy: -112.550333 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -315.685203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.685203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.685203 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.787 local terms energy: -98.065239 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.211 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -316.395957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.395957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.395957 (E_RNA) where: Base-Base interactions energy: -216.490 where: short stacking energy: -91.890 Base-Backbone interact. energy: 0.232 local terms energy: -100.137233 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -303.223410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223410 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -95.230 Base-Backbone interact. energy: -0.247 local terms energy: -87.420110 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -24.249 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -222.239274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.239274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.239274 (E_RNA) where: Base-Base interactions energy: -137.477 where: short stacking energy: -55.756 Base-Backbone interact. energy: -0.535 local terms energy: -84.227056 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -127.792034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.792034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.792034 (E_RNA) where: Base-Base interactions energy: -54.290 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.292 local terms energy: -73.209655 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -365.041821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.041821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.041821 (E_RNA) where: Base-Base interactions energy: -245.059 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.387 local terms energy: -119.596401 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -33.129 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -378.645228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.645228 (E_RNA) where: Base-Base interactions energy: -262.202 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.214 local terms energy: -116.229378 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -365.402290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.402290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.402290 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.159 local terms energy: -113.849678 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -345.900202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.900202 (E_RNA) where: Base-Base interactions energy: -252.208 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.084 local terms energy: -93.608586 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -353.525818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.525818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.525818 (E_RNA) where: Base-Base interactions energy: -242.350 where: short stacking energy: -105.295 Base-Backbone interact. energy: 0.051 local terms energy: -111.226672 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -327.262385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.262385 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.580 local terms energy: -106.758310 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -315.123598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.123598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.123598 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.022 local terms energy: -100.430143 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -13.173 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -307.749700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.749700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749700 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.228 local terms energy: -88.290098 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -143.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.704916 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.249 local terms energy: -63.637281 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -221.206126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.206126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.206126 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -52.508 Base-Backbone interact. energy: 1.319 local terms energy: -85.196145 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -368.161366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.161366 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -116.037 Base-Backbone interact. energy: 1.445 local terms energy: -117.067377 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -369.678716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.678716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.678716 (E_RNA) where: Base-Base interactions energy: -251.598 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.859 local terms energy: -117.222037 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -14.630 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -355.220597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.220597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.220597 (E_RNA) where: Base-Base interactions energy: -246.003 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.260 local terms energy: -108.957343 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -355.877009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.877009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.877009 (E_RNA) where: Base-Base interactions energy: -241.705 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.128 local terms energy: -114.043366 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -332.929965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.929965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.929965 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.052 local terms energy: -103.912692 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -323.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.021662 (E_RNA) where: Base-Base interactions energy: -221.979 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.268 local terms energy: -100.773849 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -18.798 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -323.671045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.671045 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.504 local terms energy: -100.718052 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -26.684 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -307.605262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.605262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.605262 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -78.893 Base-Backbone interact. energy: 0.089 local terms energy: -108.535156 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -23.421 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -110.750928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.750928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.750928 (E_RNA) where: Base-Base interactions energy: -43.916 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.210 local terms energy: -66.624929 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -128.635254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.635254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.635254 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.013 local terms energy: -63.122290 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -366.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178466 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -98.597 Base-Backbone interact. energy: -0.391 local terms energy: -104.379058 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -16.960 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -362.205852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.205852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.205852 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.623 local terms energy: -121.735470 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -358.318012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.318012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.318012 (E_RNA) where: Base-Base interactions energy: -246.819 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.061 local terms energy: -111.438069 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -363.764100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.764100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.764100 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.169 local terms energy: -109.637666 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -334.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587838 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -103.332 Base-Backbone interact. energy: 0.997 local terms energy: -111.300653 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -320.495117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.495117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.495117 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.125 local terms energy: -89.747370 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.511 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -297.185942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.185942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.185942 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -91.136 Base-Backbone interact. energy: -0.104 local terms energy: -95.722837 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -314.238711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.238711 (E_RNA) where: Base-Base interactions energy: -213.680 where: short stacking energy: -86.170 Base-Backbone interact. energy: 0.075 local terms energy: -100.634547 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -19.518 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -114.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.043860 (E_RNA) where: Base-Base interactions energy: -33.328 where: short stacking energy: -33.328 Base-Backbone interact. energy: 1.309 local terms energy: -82.024749 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -4.123 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -115.341031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.341031 (E_RNA) where: Base-Base interactions energy: -53.938 where: short stacking energy: -39.334 Base-Backbone interact. energy: 1.452 local terms energy: -62.854968 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -376.833895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.833895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833895 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -109.458 Base-Backbone interact. energy: -0.817 local terms energy: -116.606817 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -367.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.367074 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -120.769 Base-Backbone interact. energy: -1.742 local terms energy: -115.009272 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -353.526096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.526096 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.131 local terms energy: -107.157748 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.252 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -336.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.350662 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -103.208 Base-Backbone interact. energy: 0.114 local terms energy: -115.245008 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -27.774 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -355.238086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.238086 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.267 local terms energy: -113.070712 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.086 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -318.821726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.821726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.821726 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -96.766 Base-Backbone interact. energy: -0.113 local terms energy: -101.769520 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -321.708572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708572 (E_RNA) where: Base-Base interactions energy: -219.888 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.232 local terms energy: -101.589513 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -304.378166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.378166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.378166 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.453 local terms energy: -102.854721 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.553 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -120.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354077 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -32.668 Base-Backbone interact. energy: -0.370 local terms energy: -77.622164 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -102.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.692156 (E_RNA) where: Base-Base interactions energy: -32.148 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.282 local terms energy: -70.262127 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: 2.634 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -367.814011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814011 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -109.015 Base-Backbone interact. energy: 0.532 local terms energy: -113.901117 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.224 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -354.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.803280 (E_RNA) where: Base-Base interactions energy: -239.227 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.112 local terms energy: -115.465008 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.862 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -357.348656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.348656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.348656 (E_RNA) where: Base-Base interactions energy: -252.480 where: short stacking energy: -101.527 Base-Backbone interact. energy: -0.143 local terms energy: -104.726203 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -351.616896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.616896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.616896 (E_RNA) where: Base-Base interactions energy: -243.610 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.205 local terms energy: -107.801130 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -349.636854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.636854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.636854 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.140 local terms energy: -104.170609 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -14.029 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: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -320.647713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.647713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.647713 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.135 local terms energy: -104.682906 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -10.550 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -296.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.133463 (E_RNA) where: Base-Base interactions energy: -202.462 where: short stacking energy: -79.043 Base-Backbone interact. energy: 1.158 local terms energy: -94.829419 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -310.857152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857152 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -92.573 Base-Backbone interact. energy: -0.096 local terms energy: -99.753071 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -26.243 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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -118.152483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.152483 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.285 local terms energy: -67.911225 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -98.924638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924638 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -33.807 Base-Backbone interact. energy: 0.814 local terms energy: -64.172362 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -368.701680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.701680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.701680 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.335 local terms energy: -124.361150 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -363.384335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.384335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.384335 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -91.484 Base-Backbone interact. energy: -0.341 local terms energy: -117.371215 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.714 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -355.062754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.062754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062754 (E_RNA) where: Base-Base interactions energy: -244.609 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.775 local terms energy: -109.678977 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -35.026 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -364.075228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075228 (E_RNA) where: Base-Base interactions energy: -249.703 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.309 local terms energy: -114.063263 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -32.512 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -343.487175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.487175 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.511 local terms energy: -113.257397 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -16.466 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -324.567709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.567709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.567709 (E_RNA) where: Base-Base interactions energy: -226.766 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.135 local terms energy: -97.666005 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -303.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.682606 (E_RNA) where: Base-Base interactions energy: -209.118 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.469 local terms energy: -94.095761 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -298.928442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.928442 (E_RNA) where: Base-Base interactions energy: -203.644 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.137 local terms energy: -95.147385 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.301 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -114.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.683315 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -35.333 Base-Backbone interact. energy: 2.072 local terms energy: -69.833973 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -111.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287365 (E_RNA) where: Base-Base interactions energy: -51.552 where: short stacking energy: -41.390 Base-Backbone interact. energy: 1.094 local terms energy: -60.829094 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.470 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -368.228204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.228204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.228204 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.716 local terms energy: -106.858515 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -363.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.988353 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.323 local terms energy: -110.252906 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.363 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -360.341899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.341899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.341899 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.186 local terms energy: -100.056076 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -344.721972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.721972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.721972 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -104.653 Base-Backbone interact. energy: -0.078 local terms energy: -113.943390 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -33.186 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: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -303.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.587243 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.308 local terms energy: -92.730601 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -322.305452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.305452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.305452 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.195 local terms energy: -103.317954 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -303.487605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487605 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.411 local terms energy: -105.773676 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -10.839 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: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -305.913341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913341 (E_RNA) where: Base-Base interactions energy: -204.417 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.084 local terms energy: -101.412200 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -118.323625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.323625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.323625 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -42.942 Base-Backbone interact. energy: -1.616 local terms energy: -74.166208 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -1.753 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -125.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.727845 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.452 local terms energy: -67.888665 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -7.941 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -370.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886034 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.668 local terms energy: -105.507459 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -18.072 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: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -380.803278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.803278 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -96.720 Base-Backbone interact. energy: -1.158 local terms energy: -114.150261 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -358.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483368 (E_RNA) where: Base-Base interactions energy: -251.339 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.066 local terms energy: -107.079011 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.893 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -342.238276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.238276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.238276 (E_RNA) where: Base-Base interactions energy: -226.778 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.577 local terms energy: -114.882792 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -296.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.530001 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -76.456 Base-Backbone interact. energy: -1.575 local terms energy: -104.248512 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -321.851288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.851288 (E_RNA) where: Base-Base interactions energy: -228.423 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.206 local terms energy: -93.221925 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -19.996 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -318.086549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.086549 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -91.320 Base-Backbone interact. energy: 0.816 local terms energy: -100.714542 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -10.767 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: 341 Temperature: 1.250000 Total energy: -288.686253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.686253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.686253 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.792 local terms energy: -95.799213 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -135.926722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.926722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.926722 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.507 local terms energy: -65.046738 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -111.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624188 (E_RNA) where: Base-Base interactions energy: -42.736 where: short stacking energy: -31.285 Base-Backbone interact. energy: -0.332 local terms energy: -68.556171 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -3.341 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -370.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869608 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.687 local terms energy: -111.517781 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -362.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.039433 (E_RNA) where: Base-Base interactions energy: -248.565 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.165 local terms energy: -113.309043 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -24.455 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -349.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.190211 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.828 local terms energy: -110.657553 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -361.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060593 (E_RNA) where: Base-Base interactions energy: -251.767 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.318 local terms energy: -108.976162 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -350.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.458142 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -103.487 Base-Backbone interact. energy: 0.286 local terms energy: -117.231612 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -287.791873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791873 (E_RNA) where: Base-Base interactions energy: -194.559 where: short stacking energy: -85.523 Base-Backbone interact. energy: -0.145 local terms energy: -93.088224 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -20.394 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -304.499089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.499089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.499089 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.242 local terms energy: -90.592089 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -291.341493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.341493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.341493 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.109 local terms energy: -96.779086 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -176.124218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.124218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.124218 (E_RNA) where: Base-Base interactions energy: -89.364 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.175 local terms energy: -86.584784 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -5.752 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -123.450398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.450398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.450398 (E_RNA) where: Base-Base interactions energy: -48.764 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.530 local terms energy: -74.157254 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -372.226721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.226721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.226721 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.883 local terms energy: -112.027388 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -366.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584572 (E_RNA) where: Base-Base interactions energy: -244.943 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.274 local terms energy: -121.368160 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -351.699391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.699391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.699391 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -97.796 Base-Backbone interact. energy: 0.314 local terms energy: -99.298289 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -364.346263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.346263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.346263 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.142 local terms energy: -108.092211 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -333.129165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.129165 (E_RNA) where: Base-Base interactions energy: -229.156 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.735 local terms energy: -103.238085 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -328.159587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.159587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.159587 (E_RNA) where: Base-Base interactions energy: -218.687 where: short stacking energy: -92.616 Base-Backbone interact. energy: -0.487 local terms energy: -108.984760 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -307.647082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647082 (E_RNA) where: Base-Base interactions energy: -206.277 where: short stacking energy: -96.659 Base-Backbone interact. energy: -0.263 local terms energy: -101.107668 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -286.731525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.731525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.731525 (E_RNA) where: Base-Base interactions energy: -189.469 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.782 local terms energy: -96.481022 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -15.715 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -142.074518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.074518 (E_RNA) where: Base-Base interactions energy: -74.501 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.560 local terms energy: -67.013320 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -117.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.072018 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -44.619 Base-Backbone interact. energy: -1.953 local terms energy: -68.416228 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -3.802 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: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -375.825816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.825816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.825816 (E_RNA) where: Base-Base interactions energy: -250.617 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.828 local terms energy: -124.380562 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -368.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.341326 (E_RNA) where: Base-Base interactions energy: -252.225 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.534 local terms energy: -115.582447 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -364.549271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.549271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.549271 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.354 local terms energy: -120.283807 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -342.931823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.931823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931823 (E_RNA) where: Base-Base interactions energy: -237.332 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.267 local terms energy: -105.332775 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -336.271984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271984 (E_RNA) where: Base-Base interactions energy: -229.013 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.157 local terms energy: -107.102572 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -314.264986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.264986 (E_RNA) where: Base-Base interactions energy: -221.641 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.624 local terms energy: -91.999869 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -19.707 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -307.268363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268363 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.131 local terms energy: -97.893969 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -307.498481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.498481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.498481 (E_RNA) where: Base-Base interactions energy: -208.416 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.215 local terms energy: -98.867626 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -127.234950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.234950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.234950 (E_RNA) where: Base-Base interactions energy: -49.608 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.830 local terms energy: -76.797353 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -6.298 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -111.045975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.045975 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -44.223 Base-Backbone interact. energy: -0.034 local terms energy: -61.228416 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -1.384 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -379.006361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.006361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.006361 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.054 local terms energy: -126.669048 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -373.539835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.539835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539835 (E_RNA) where: Base-Base interactions energy: -261.182 where: short stacking energy: -97.317 Base-Backbone interact. energy: -0.265 local terms energy: -112.093009 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -360.778550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.778550 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.945 local terms energy: -110.825724 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -347.255104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255104 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -98.715 Base-Backbone interact. energy: -2.221 local terms energy: -109.023963 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -347.093308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.093308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.093308 (E_RNA) where: Base-Base interactions energy: -238.084 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.184 local terms energy: -108.825233 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -26.062 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: 345 Temperature: 1.150000 Total energy: -332.329175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.329175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329175 (E_RNA) where: Base-Base interactions energy: -221.174 where: short stacking energy: -109.134 Base-Backbone interact. energy: 1.565 local terms energy: -112.719793 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -322.022913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.022913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.022913 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.131 local terms energy: -97.200656 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -301.453991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.453991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453991 (E_RNA) where: Base-Base interactions energy: -214.297 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.629 local terms energy: -86.527440 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -18.772 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -127.948164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.948164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.948164 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -35.849 Base-Backbone interact. energy: 0.447 local terms energy: -65.349570 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -2.541 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -133.524683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.524683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.524683 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -36.634 Base-Backbone interact. energy: 1.272 local terms energy: -71.646786 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -2.212 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -372.913901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.913901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.913901 (E_RNA) where: Base-Base interactions energy: -256.999 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.447 local terms energy: -115.467730 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.778 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -361.249041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.249041 (E_RNA) where: Base-Base interactions energy: -241.937 where: short stacking energy: -107.400 Base-Backbone interact. energy: 0.208 local terms energy: -119.519826 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -348.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.365517 (E_RNA) where: Base-Base interactions energy: -225.795 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.836 local terms energy: -121.735278 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -344.872698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.872698 (E_RNA) where: Base-Base interactions energy: -241.212 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.033 local terms energy: -103.627275 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.759 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -331.911830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.911830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911830 (E_RNA) where: Base-Base interactions energy: -219.119 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.095 local terms energy: -112.697390 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -327.519457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.519457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.519457 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.124 local terms energy: -93.167991 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.934 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -313.779816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.779816 (E_RNA) where: Base-Base interactions energy: -206.590 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.043 local terms energy: -107.147575 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -270.418256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.418256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.418256 (E_RNA) where: Base-Base interactions energy: -199.929 where: short stacking energy: -73.258 Base-Backbone interact. energy: -0.357 local terms energy: -70.131435 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -122.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.037702 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -34.601 Base-Backbone interact. energy: 0.731 local terms energy: -72.515990 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -132.247011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.247011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.247011 (E_RNA) where: Base-Base interactions energy: -66.501 where: short stacking energy: -38.410 Base-Backbone interact. energy: -0.177 local terms energy: -65.569305 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -372.862096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.862096 (E_RNA) where: Base-Base interactions energy: -259.131 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.453 local terms energy: -113.277731 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -368.792558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792558 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -112.079 Base-Backbone interact. energy: 0.374 local terms energy: -123.439737 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -351.976399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.976399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976399 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.039 local terms energy: -116.438079 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -29.224 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -358.431991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431991 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.833 local terms energy: -111.394474 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -328.895352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.895352 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -93.820 Base-Backbone interact. energy: -0.057 local terms energy: -101.105282 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -328.525824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.525824 (E_RNA) where: Base-Base interactions energy: -225.104 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.103 local terms energy: -103.318962 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -305.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.749222 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.535 local terms energy: -96.655475 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -262.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.847645 (E_RNA) where: Base-Base interactions energy: -169.292 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.255 local terms energy: -93.300343 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -129.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053859 (E_RNA) where: Base-Base interactions energy: -54.231 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.411 local terms energy: -74.411982 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -138.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.234628 (E_RNA) where: Base-Base interactions energy: -62.277 where: short stacking energy: -35.312 Base-Backbone interact. energy: -0.273 local terms energy: -75.684781 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -372.937590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937590 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.641 local terms energy: -114.317342 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -374.090247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.090247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090247 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.176 local terms energy: -126.565860 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -360.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829861 (E_RNA) where: Base-Base interactions energy: -247.528 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.277 local terms energy: -113.024402 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -336.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.108830 (E_RNA) where: Base-Base interactions energy: -224.794 where: short stacking energy: -105.762 Base-Backbone interact. energy: -0.480 local terms energy: -110.834056 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -32.747 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -344.662148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.662148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.662148 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -103.715 Base-Backbone interact. energy: 0.141 local terms energy: -110.044593 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.324 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: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -321.065500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.065500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.065500 (E_RNA) where: Base-Base interactions energy: -215.108 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.171 local terms energy: -105.785751 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -318.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.845223 (E_RNA) where: Base-Base interactions energy: -223.200 where: short stacking energy: -89.458 Base-Backbone interact. energy: 0.430 local terms energy: -96.076058 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -23.388 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -268.172169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.172169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172169 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -78.855 Base-Backbone interact. energy: 5.015 local terms energy: -96.223042 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.183829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.183829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.183829 (E_RNA) where: Base-Base interactions energy: -46.058 where: short stacking energy: -46.058 Base-Backbone interact. energy: 0.548 local terms energy: -71.673461 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -122.810974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.810974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.810974 (E_RNA) where: Base-Base interactions energy: -43.144 where: short stacking energy: -43.144 Base-Backbone interact. energy: -0.437 local terms energy: -79.230224 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -378.212232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212232 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.739 local terms energy: -122.864662 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -358.679980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.679980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.679980 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -95.817 Base-Backbone interact. energy: -0.245 local terms energy: -113.103972 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -26.257 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -364.023465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023465 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.011 local terms energy: -119.715992 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -335.852529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.852529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.852529 (E_RNA) where: Base-Base interactions energy: -226.673 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.175 local terms energy: -109.003749 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -317.892748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.892748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.892748 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -91.928 Base-Backbone interact. energy: 1.064 local terms energy: -91.519161 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -18.955 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -336.774249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.774249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.774249 (E_RNA) where: Base-Base interactions energy: -221.355 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.273 local terms energy: -115.145698 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -288.606756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.606756 (E_RNA) where: Base-Base interactions energy: -199.115 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.682 local terms energy: -88.809563 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -273.149866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.149866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.149866 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.324 local terms energy: -89.234316 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -156.241692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.241692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.241692 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -53.484 Base-Backbone interact. energy: -0.210 local terms energy: -79.092561 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -130.881096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.881096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.881096 (E_RNA) where: Base-Base interactions energy: -53.919 where: short stacking energy: -53.493 Base-Backbone interact. energy: 0.578 local terms energy: -77.539840 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -365.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419845 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.481 local terms energy: -107.923630 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -355.171117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.171117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.171117 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -93.346 Base-Backbone interact. energy: -0.634 local terms energy: -106.368090 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -26.126 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -344.978163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978163 (E_RNA) where: Base-Base interactions energy: -232.320 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.157 local terms energy: -112.500534 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.599 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -360.193337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193337 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.103 local terms energy: -112.220588 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -334.989212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.989212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.989212 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.282 local terms energy: -108.754434 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -31.786 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -316.391505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391505 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.199 local terms energy: -105.036619 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -284.777364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.777364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.777364 (E_RNA) where: Base-Base interactions energy: -181.320 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.073 local terms energy: -103.384034 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -262.476190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.476190 (E_RNA) where: Base-Base interactions energy: -188.211 where: short stacking energy: -79.280 Base-Backbone interact. energy: -0.570 local terms energy: -73.695216 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -129.112098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112098 (E_RNA) where: Base-Base interactions energy: -60.860 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.445 local terms energy: -67.806971 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -140.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.151203 (E_RNA) where: Base-Base interactions energy: -84.260 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.069 local terms energy: -55.822409 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -2.943 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -377.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.289735 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.633 local terms energy: -116.280243 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -17.864 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: 351 Temperature: 0.950000 Total energy: -351.658398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.658398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.658398 (E_RNA) where: Base-Base interactions energy: -236.663 where: short stacking energy: -108.014 Base-Backbone interact. energy: -0.078 local terms energy: -114.917524 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.288 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: 351 Temperature: 1.000000 Total energy: -360.115990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.115990 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.718 local terms energy: -107.603300 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.968 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -342.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.684438 (E_RNA) where: Base-Base interactions energy: -220.239 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.100 local terms energy: -122.345763 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -338.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.857079 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -103.336 Base-Backbone interact. energy: -1.326 local terms energy: -104.386943 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -283.562611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.562611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.562611 (E_RNA) where: Base-Base interactions energy: -183.619 where: short stacking energy: -88.486 Base-Backbone interact. energy: -0.163 local terms energy: -99.779863 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -313.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.137060 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.165 local terms energy: -95.271718 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -11.542 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: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -314.766003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766003 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.468 local terms energy: -91.182656 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -110.193563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.193563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.193563 (E_RNA) where: Base-Base interactions energy: -42.059 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.443 local terms energy: -67.692164 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -15.185 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -148.360356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.360356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.360356 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -47.696 Base-Backbone interact. energy: 0.421 local terms energy: -71.183967 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -3.617 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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -368.744062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744062 (E_RNA) where: Base-Base interactions energy: -246.410 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.334 local terms energy: -122.000010 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -358.473058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.473058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.473058 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -107.620 Base-Backbone interact. energy: 0.159 local terms energy: -124.932030 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -349.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617348 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.004 local terms energy: -111.737984 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -352.299738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.299738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.299738 (E_RNA) where: Base-Base interactions energy: -239.111 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.130 local terms energy: -113.058943 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.229 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -336.188112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188112 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.063 local terms energy: -108.485984 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -30.314 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: 352 Temperature: 1.150000 Total energy: -295.150649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.150649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.150649 (E_RNA) where: Base-Base interactions energy: -198.099 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.442 local terms energy: -96.609889 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -315.539168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.539168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.539168 (E_RNA) where: Base-Base interactions energy: -216.161 where: short stacking energy: -97.757 Base-Backbone interact. energy: 1.309 local terms energy: -100.686961 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -15.756 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: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -319.098302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.098302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098302 (E_RNA) where: Base-Base interactions energy: -210.024 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.019 local terms energy: -109.055734 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -122.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.216428 (E_RNA) where: Base-Base interactions energy: -50.064 where: short stacking energy: -48.515 Base-Backbone interact. energy: 0.140 local terms energy: -72.292415 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: 0.984 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -113.537157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.537157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.537157 (E_RNA) where: Base-Base interactions energy: -45.544 where: short stacking energy: -43.045 Base-Backbone interact. energy: -0.665 local terms energy: -67.328380 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -371.279126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.279126 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -98.584 Base-Backbone interact. energy: -1.027 local terms energy: -111.243905 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -359.417534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.417534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.417534 (E_RNA) where: Base-Base interactions energy: -243.620 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.001 local terms energy: -115.795992 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -354.184741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.184741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184741 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.296 local terms energy: -117.217615 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -363.695370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.695370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695370 (E_RNA) where: Base-Base interactions energy: -256.133 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.198 local terms energy: -107.364030 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.529 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -335.609817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.609817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.609817 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.612 local terms energy: -110.217054 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -309.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796187 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -94.616 Base-Backbone interact. energy: 0.297 local terms energy: -95.325807 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -311.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.982597 (E_RNA) where: Base-Base interactions energy: -212.352 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.441 local terms energy: -99.189407 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -282.884854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.884854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.884854 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.448 local terms energy: -98.710700 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -137.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.741055 (E_RNA) where: Base-Base interactions energy: -55.116 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.356 local terms energy: -82.268444 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -13.898 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.175057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175057 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -44.914 Base-Backbone interact. energy: 0.405 local terms energy: -59.032427 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -368.133237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133237 (E_RNA) where: Base-Base interactions energy: -244.780 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.015 local terms energy: -123.337927 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -359.936952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.936952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.936952 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -96.627 Base-Backbone interact. energy: -0.949 local terms energy: -105.110530 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -366.452664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.452664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.452664 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.485 local terms energy: -109.567772 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -342.211899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211899 (E_RNA) where: Base-Base interactions energy: -226.431 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.226 local terms energy: -115.554028 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -30.106 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: 354 Temperature: 1.100000 Total energy: -325.631998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631998 (E_RNA) where: Base-Base interactions energy: -224.923 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.323 local terms energy: -100.385934 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -323.449426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.449426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.449426 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -96.104 Base-Backbone interact. energy: -0.544 local terms energy: -102.854092 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.834 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: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -309.165568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.165568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165568 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.606 local terms energy: -98.408054 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -11.233 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -285.008601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.008601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008601 (E_RNA) where: Base-Base interactions energy: -198.659 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.254 local terms energy: -86.094894 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -10.701 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -134.903375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.903375 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.030 local terms energy: -66.037344 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -4.799 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -113.066968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066968 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -37.378 Base-Backbone interact. energy: 2.234 local terms energy: -69.262151 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -364.842085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.842085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.842085 (E_RNA) where: Base-Base interactions energy: -245.392 where: short stacking energy: -118.615 Base-Backbone interact. energy: 0.904 local terms energy: -120.354077 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -368.058029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.058029 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.492 local terms energy: -105.601068 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -28.943 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -352.760537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.760537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.760537 (E_RNA) where: Base-Base interactions energy: -242.174 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.255 local terms energy: -110.331874 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -16.208 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -328.658010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.658010 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.930 local terms energy: -103.796436 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -326.928046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.928046 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -97.683 Base-Backbone interact. energy: -0.257 local terms energy: -108.364046 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -13.981 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: 355 Temperature: 1.150000 Total energy: -326.775699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.775699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.775699 (E_RNA) where: Base-Base interactions energy: -218.641 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.216 local terms energy: -107.919430 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -308.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.678658 (E_RNA) where: Base-Base interactions energy: -213.952 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.630 local terms energy: -94.096880 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -17.591 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -269.553663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.553663 (E_RNA) where: Base-Base interactions energy: -177.657 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.380 local terms energy: -91.516911 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -183.725710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.725710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.725710 (E_RNA) where: Base-Base interactions energy: -102.658 where: short stacking energy: -55.993 Base-Backbone interact. energy: 1.480 local terms energy: -82.547544 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -7.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -119.551362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.551362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.551362 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -47.423 Base-Backbone interact. energy: -0.068 local terms energy: -68.095352 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -2.871 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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -367.118014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.118014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118014 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -100.924 Base-Backbone interact. energy: -0.729 local terms energy: -110.872402 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -354.684990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.684990 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -108.278 Base-Backbone interact. energy: 3.006 local terms energy: -119.643422 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -359.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.705162 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -100.892 Base-Backbone interact. energy: 0.059 local terms energy: -107.697734 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -335.413500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.413500 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.027 local terms energy: -103.311787 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -325.717828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717828 (E_RNA) where: Base-Base interactions energy: -217.820 where: short stacking energy: -94.645 Base-Backbone interact. energy: 0.158 local terms energy: -108.055850 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -315.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.583045 (E_RNA) where: Base-Base interactions energy: -207.304 where: short stacking energy: -97.130 Base-Backbone interact. energy: -0.101 local terms energy: -108.177959 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -25.203 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -291.613620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.613620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.613620 (E_RNA) where: Base-Base interactions energy: -190.738 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.314 local terms energy: -100.561356 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -282.867508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867508 (E_RNA) where: Base-Base interactions energy: -188.820 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.234 local terms energy: -93.813667 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -17.422 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -211.496935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.496935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.496935 (E_RNA) where: Base-Base interactions energy: -129.551 where: short stacking energy: -58.235 Base-Backbone interact. energy: -0.766 local terms energy: -81.180712 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -10.147 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -116.433441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.433441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.433441 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -39.866 Base-Backbone interact. energy: 1.725 local terms energy: -76.251897 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -363.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744800 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.484 local terms energy: -115.786875 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -370.359391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.359391 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.207 local terms energy: -111.879438 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.516 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: 357 Temperature: 1.000000 Total energy: -343.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040496 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -109.601 Base-Backbone interact. energy: 1.156 local terms energy: -112.914444 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -32.252 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -340.542970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.542970 (E_RNA) where: Base-Base interactions energy: -222.946 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.119 local terms energy: -117.478194 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -334.778467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.778467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.778467 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.192 local terms energy: -103.759699 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -319.961203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.961203 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.005 local terms energy: -107.196513 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -286.517765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517765 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -89.508 Base-Backbone interact. energy: 2.646 local terms energy: -86.257410 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -21.229 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: 357 Temperature: 1.250000 Total energy: -313.508161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.508161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.508161 (E_RNA) where: Base-Base interactions energy: -212.777 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.181 local terms energy: -100.550114 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.676 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: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -216.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.036503 (E_RNA) where: Base-Base interactions energy: -132.082 where: short stacking energy: -60.505 Base-Backbone interact. energy: -1.460 local terms energy: -82.494705 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -126.809336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.809336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.809336 (E_RNA) where: Base-Base interactions energy: -41.525 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.206 local terms energy: -85.077623 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -367.117801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.117801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117801 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -93.165 Base-Backbone interact. energy: -0.627 local terms energy: -121.786818 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -361.866018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.866018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866018 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.038 local terms energy: -109.623301 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -366.192216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.192216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.192216 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.103 local terms energy: -116.245259 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -331.837151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.837151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837151 (E_RNA) where: Base-Base interactions energy: -218.678 where: short stacking energy: -99.827 Base-Backbone interact. energy: 1.251 local terms energy: -114.410659 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.569 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -314.988505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.988505 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.032 local terms energy: -107.429875 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -311.860218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.860218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.860218 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -84.482 Base-Backbone interact. energy: -0.140 local terms energy: -99.679299 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -25.238 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -307.105649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.105649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.105649 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -79.019 Base-Backbone interact. energy: -2.354 local terms energy: -97.395949 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -303.624699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.624699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.624699 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -80.763 Base-Backbone interact. energy: -0.046 local terms energy: -101.601623 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -120.700646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.700646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.700646 (E_RNA) where: Base-Base interactions energy: -53.320 where: short stacking energy: -35.185 Base-Backbone interact. energy: -0.181 local terms energy: -67.200022 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -196.443850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.443850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.443850 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.356 local terms energy: -80.162502 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -368.038254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038254 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.524 local terms energy: -111.456188 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.247 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -369.590578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.590578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.590578 (E_RNA) where: Base-Base interactions energy: -246.708 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.206 local terms energy: -122.676544 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -32.328 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -357.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630435 (E_RNA) where: Base-Base interactions energy: -241.730 where: short stacking energy: -96.252 Base-Backbone interact. energy: -0.467 local terms energy: -115.433846 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -326.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848157 (E_RNA) where: Base-Base interactions energy: -219.248 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.136 local terms energy: -107.464158 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -327.769118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.769118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.769118 (E_RNA) where: Base-Base interactions energy: -220.784 where: short stacking energy: -96.753 Base-Backbone interact. energy: 0.058 local terms energy: -107.043163 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -301.250729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250729 (E_RNA) where: Base-Base interactions energy: -209.633 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.384 local terms energy: -91.233899 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -307.490692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490692 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.279 local terms energy: -91.570553 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -304.890164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.890164 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.219 local terms energy: -101.231624 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -117.777172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.777172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.777172 (E_RNA) where: Base-Base interactions energy: -46.650 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.555 local terms energy: -70.571773 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -5.505 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -179.477637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.477637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.477637 (E_RNA) where: Base-Base interactions energy: -102.413 where: short stacking energy: -47.378 Base-Backbone interact. energy: 3.732 local terms energy: -80.796364 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -5.795 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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -382.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732214 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.413 local terms energy: -116.714356 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -365.242843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242843 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -112.067 Base-Backbone interact. energy: 0.172 local terms energy: -115.676234 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -350.660129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.660129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.660129 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -103.612 Base-Backbone interact. energy: -0.538 local terms energy: -99.193663 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -27.432 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -332.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062715 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.165 local terms energy: -102.195191 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -20.070 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -335.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.887166 (E_RNA) where: Base-Base interactions energy: -223.408 where: short stacking energy: -107.137 Base-Backbone interact. energy: 0.649 local terms energy: -113.128166 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -287.198304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.198304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.198304 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.538 local terms energy: -92.776650 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -307.166620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.166620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.166620 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -76.984 Base-Backbone interact. energy: -1.092 local terms energy: -96.400553 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -279.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.967449 (E_RNA) where: Base-Base interactions energy: -192.826 where: short stacking energy: -83.692 Base-Backbone interact. energy: -1.709 local terms energy: -85.432808 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -213.548339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548339 (E_RNA) where: Base-Base interactions energy: -123.070 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.589 local terms energy: -89.889575 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -124.215163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.215163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.215163 (E_RNA) where: Base-Base interactions energy: -49.085 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.186 local terms energy: -74.943670 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -381.341965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341965 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.751 local terms energy: -109.147094 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -364.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.888624 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.083 local terms energy: -99.353621 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -359.331379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331379 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -111.205 Base-Backbone interact. energy: 0.678 local terms energy: -119.777631 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -335.741055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741055 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -99.264 Base-Backbone interact. energy: 0.359 local terms energy: -111.668952 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -338.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.456587 (E_RNA) where: Base-Base interactions energy: -226.709 where: short stacking energy: -101.568 Base-Backbone interact. energy: 1.801 local terms energy: -113.548777 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -7.769 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -321.318089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.318089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.318089 (E_RNA) where: Base-Base interactions energy: -223.251 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.864 local terms energy: -97.202591 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -321.014348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.014348 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.106 local terms energy: -102.367120 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -276.531864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.531864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531864 (E_RNA) where: Base-Base interactions energy: -173.592 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.865 local terms energy: -102.075647 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.282 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -196.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.977960 (E_RNA) where: Base-Base interactions energy: -116.144 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.227 local terms energy: -80.607401 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -11.876 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: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -112.755608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.755608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.755608 (E_RNA) where: Base-Base interactions energy: -49.940 where: short stacking energy: -32.858 Base-Backbone interact. energy: 0.171 local terms energy: -62.987484 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -368.338745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.338745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.338745 (E_RNA) where: Base-Base interactions energy: -255.801 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.121 local terms energy: -112.417263 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -23.421 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -366.278206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278206 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.400 local terms energy: -106.744618 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -344.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627729 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.773 local terms energy: -108.292175 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -340.817363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.817363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.817363 (E_RNA) where: Base-Base interactions energy: -240.717 where: short stacking energy: -88.175 Base-Backbone interact. energy: -0.069 local terms energy: -100.032083 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -13.130 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: 362 Temperature: 1.100000 Total energy: -346.368274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.368274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.368274 (E_RNA) where: Base-Base interactions energy: -246.460 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.780 local terms energy: -99.128255 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -320.489003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.489003 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.036 local terms energy: -92.836019 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -310.979443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.979443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.979443 (E_RNA) where: Base-Base interactions energy: -207.045 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.210 local terms energy: -103.724793 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -265.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.455134 (E_RNA) where: Base-Base interactions energy: -179.349 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.432 local terms energy: -85.674505 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -208.549427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.549427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.549427 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -50.311 Base-Backbone interact. energy: -0.579 local terms energy: -84.014234 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -10.160 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -114.079726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.079726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.079726 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.109 local terms energy: -82.310801 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -4.021 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -374.869295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869295 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.468 local terms energy: -107.551772 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -23.795 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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -358.513095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.513095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.513095 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.559 local terms energy: -104.414185 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -349.494719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494719 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -104.325 Base-Backbone interact. energy: -0.017 local terms energy: -112.952638 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -344.847355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.847355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.847355 (E_RNA) where: Base-Base interactions energy: -233.296 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.565 local terms energy: -110.987142 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -353.355945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.355945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.355945 (E_RNA) where: Base-Base interactions energy: -243.851 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.433 local terms energy: -109.072382 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -316.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717144 (E_RNA) where: Base-Base interactions energy: -220.570 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.261 local terms energy: -95.885693 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -325.992912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.992912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.992912 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.418 local terms energy: -89.527551 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -24.673 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -207.888142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.888142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.888142 (E_RNA) where: Base-Base interactions energy: -134.836 where: short stacking energy: -62.020 Base-Backbone interact. energy: 0.512 local terms energy: -73.564072 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -249.499880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.499880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.499880 (E_RNA) where: Base-Base interactions energy: -154.535 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.060 local terms energy: -94.905106 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -21.183 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -117.662204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.662204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.662204 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -36.505 Base-Backbone interact. energy: -0.702 local terms energy: -58.359960 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -372.189028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189028 (E_RNA) where: Base-Base interactions energy: -263.279 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.379 local terms energy: -108.530860 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -368.986035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.986035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.986035 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -91.489 Base-Backbone interact. energy: -0.360 local terms energy: -106.173766 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -353.389212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.389212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.389212 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.010 local terms energy: -117.152338 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -344.919213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.919213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.919213 (E_RNA) where: Base-Base interactions energy: -227.836 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.253 local terms energy: -116.830735 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -328.459301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.459301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.459301 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.124 local terms energy: -107.105971 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -347.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.438683 (E_RNA) where: Base-Base interactions energy: -244.351 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.142 local terms energy: -102.945920 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.362 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -323.384835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.384835 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.119 local terms energy: -108.196516 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -221.305740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.305740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.305740 (E_RNA) where: Base-Base interactions energy: -141.073 where: short stacking energy: -80.684 Base-Backbone interact. energy: -0.214 local terms energy: -80.019236 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -14.136 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -246.603271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603271 (E_RNA) where: Base-Base interactions energy: -172.922 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.112 local terms energy: -73.568764 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -106.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568293 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.365 local terms energy: -69.650386 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -370.325971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.325971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.325971 (E_RNA) where: Base-Base interactions energy: -257.825 where: short stacking energy: -100.103 Base-Backbone interact. energy: 0.386 local terms energy: -112.886977 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -356.977310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.977310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.977310 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.306 local terms energy: -122.709465 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -364.216263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.216263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.216263 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -89.954 Base-Backbone interact. energy: 0.161 local terms energy: -111.692751 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -336.739524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.739524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.739524 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.112 local terms energy: -105.522993 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -349.353366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353366 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.257 local terms energy: -107.411781 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -339.314211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.314211 (E_RNA) where: Base-Base interactions energy: -235.592 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.270 local terms energy: -103.451851 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -320.902836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.902836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.902836 (E_RNA) where: Base-Base interactions energy: -212.056 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.232 local terms energy: -108.615154 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -257.810092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.810092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.810092 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -67.014 Base-Backbone interact. energy: 0.069 local terms energy: -98.962273 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -198.467060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.467060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.467060 (E_RNA) where: Base-Base interactions energy: -123.938 where: short stacking energy: -65.862 Base-Backbone interact. energy: 0.563 local terms energy: -75.092131 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -125.787751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.787751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.787751 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -47.396 Base-Backbone interact. energy: 0.508 local terms energy: -78.899909 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -13.123 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -366.888726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.888726 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.215 local terms energy: -107.843816 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -357.929419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.929419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.929419 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -116.294 Base-Backbone interact. energy: -0.392 local terms energy: -114.721229 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -366.159371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159371 (E_RNA) where: Base-Base interactions energy: -253.683 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.420 local terms energy: -112.056522 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -327.123451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.123451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.123451 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -101.056 Base-Backbone interact. energy: -0.594 local terms energy: -101.026401 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.088 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -348.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032018 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.093 local terms energy: -104.735629 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -327.449402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.449402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.449402 (E_RNA) where: Base-Base interactions energy: -227.276 where: short stacking energy: -92.043 Base-Backbone interact. energy: 0.633 local terms energy: -100.806122 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -306.385835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.385835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.385835 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.046 local terms energy: -103.132168 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -218.012730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.012730 (E_RNA) where: Base-Base interactions energy: -135.217 where: short stacking energy: -63.273 Base-Backbone interact. energy: -0.443 local terms energy: -82.353087 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -10.969 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -128.207544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.207544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.207544 (E_RNA) where: Base-Base interactions energy: -54.068 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.076 local terms energy: -74.063446 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -6.490 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -194.078329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.078329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.078329 (E_RNA) where: Base-Base interactions energy: -104.608 where: short stacking energy: -49.934 Base-Backbone interact. energy: 4.410 local terms energy: -93.880065 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -373.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126474 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -96.588 Base-Backbone interact. energy: -0.105 local terms energy: -117.202892 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -374.940466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.940466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940466 (E_RNA) where: Base-Base interactions energy: -268.761 where: short stacking energy: -97.451 Base-Backbone interact. energy: -1.068 local terms energy: -105.110663 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -21.878 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -351.475398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.475398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.475398 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -94.730 Base-Backbone interact. energy: -2.048 local terms energy: -123.281695 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -351.979211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.979211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.979211 (E_RNA) where: Base-Base interactions energy: -241.731 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.297 local terms energy: -109.950548 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -334.365018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.365018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.365018 (E_RNA) where: Base-Base interactions energy: -230.488 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.315 local terms energy: -103.561642 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -321.233319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.233319 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.163 local terms energy: -104.083734 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -20.204 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -313.308145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.308145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.308145 (E_RNA) where: Base-Base interactions energy: -205.637 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.115 local terms energy: -107.556955 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.235 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -243.391208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.391208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.391208 (E_RNA) where: Base-Base interactions energy: -155.393 where: short stacking energy: -74.326 Base-Backbone interact. energy: -0.227 local terms energy: -87.771303 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.604 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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -115.438950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.438950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.438950 (E_RNA) where: Base-Base interactions energy: -50.991 where: short stacking energy: -43.851 Base-Backbone interact. energy: -0.258 local terms energy: -64.190205 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -7.113 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -183.634089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634089 (E_RNA) where: Base-Base interactions energy: -103.472 where: short stacking energy: -62.802 Base-Backbone interact. energy: 1.837 local terms energy: -81.999494 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -371.223626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.223626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.223626 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.458 local terms energy: -112.455576 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -375.413497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.413497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.413497 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -98.881 Base-Backbone interact. energy: -0.298 local terms energy: -111.315229 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.007 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -356.929520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.929520 (E_RNA) where: Base-Base interactions energy: -255.087 where: short stacking energy: -100.423 Base-Backbone interact. energy: 1.802 local terms energy: -103.643725 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -345.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.487119 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.112 local terms energy: -113.955079 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -339.554754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.554754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.554754 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -108.123 Base-Backbone interact. energy: 1.280 local terms energy: -112.033501 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.654 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -315.948068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948068 (E_RNA) where: Base-Base interactions energy: -211.122 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.358 local terms energy: -104.467924 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -24.260 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -320.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.071064 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -96.985 Base-Backbone interact. energy: 0.913 local terms energy: -99.812500 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -9.812 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -258.855991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.855991 (E_RNA) where: Base-Base interactions energy: -161.024 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.032 local terms energy: -97.799681 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -193.692687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.692687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.692687 (E_RNA) where: Base-Base interactions energy: -117.066 where: short stacking energy: -56.193 Base-Backbone interact. energy: 0.523 local terms energy: -77.149287 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -143.460979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.460979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.460979 (E_RNA) where: Base-Base interactions energy: -82.708 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.218 local terms energy: -60.534924 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -373.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114547 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.095 local terms energy: -112.915523 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -26.759 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: 369 Temperature: 0.950000 Total energy: -369.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.649390 (E_RNA) where: Base-Base interactions energy: -253.098 where: short stacking energy: -103.191 Base-Backbone interact. energy: -1.003 local terms energy: -115.548131 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -371.743623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.743623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743623 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -100.566 Base-Backbone interact. energy: 1.220 local terms energy: -103.870940 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.852 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -345.690280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.690280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.690280 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.041 local terms energy: -115.265987 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -33.223 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -342.303750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.303750 (E_RNA) where: Base-Base interactions energy: -231.592 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.128 local terms energy: -110.583736 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -309.779311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.779311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.779311 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.296 local terms energy: -94.683345 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -311.405845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.405845 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -96.882 Base-Backbone interact. energy: 0.128 local terms energy: -100.955143 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -257.431533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.431533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.431533 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.090 local terms energy: -91.732432 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -18.918 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -210.013414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.013414 (E_RNA) where: Base-Base interactions energy: -124.003 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.418 local terms energy: -85.592158 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -9.451 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: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -170.081882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.081882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.081882 (E_RNA) where: Base-Base interactions energy: -93.769 where: short stacking energy: -51.515 Base-Backbone interact. energy: 0.631 local terms energy: -76.943993 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -353.654531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.654531 (E_RNA) where: Base-Base interactions energy: -239.301 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.761 local terms energy: -113.592597 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -377.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.646481 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.706 local terms energy: -111.648739 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -354.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.003938 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.699 local terms energy: -113.924060 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -31.210 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: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -359.740995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740995 (E_RNA) where: Base-Base interactions energy: -249.318 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.839 local terms energy: -109.584317 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -330.478697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.478697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.478697 (E_RNA) where: Base-Base interactions energy: -217.245 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.290 local terms energy: -112.943420 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -320.890003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.890003 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -84.210 Base-Backbone interact. energy: 0.536 local terms energy: -93.005217 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -20.796 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -323.145009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.145009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.145009 (E_RNA) where: Base-Base interactions energy: -211.356 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.054 local terms energy: -111.735367 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -248.590452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.590452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.590452 (E_RNA) where: Base-Base interactions energy: -160.815 where: short stacking energy: -72.317 Base-Backbone interact. energy: 0.108 local terms energy: -87.883657 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -211.209142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.209142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.209142 (E_RNA) where: Base-Base interactions energy: -126.391 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.251 local terms energy: -84.566804 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.819 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -112.020914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.020914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.020914 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.229 local terms energy: -66.839024 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -372.936479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936479 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -104.327 Base-Backbone interact. energy: -0.733 local terms energy: -112.962833 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -16.693 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -366.674591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.674591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.674591 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -106.915 Base-Backbone interact. energy: 0.729 local terms energy: -115.081485 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -31.136 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -350.204227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.204227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204227 (E_RNA) where: Base-Base interactions energy: -234.408 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.008 local terms energy: -115.788223 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -16.145 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -357.311172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.311172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311172 (E_RNA) where: Base-Base interactions energy: -254.076 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.438 local terms energy: -102.797511 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -334.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.689231 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.239 local terms energy: -106.822945 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.248 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -323.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.560688 (E_RNA) where: Base-Base interactions energy: -222.889 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.112 local terms energy: -100.559762 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -307.079532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.079532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.079532 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.610 local terms energy: -86.456628 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -15.507 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: 371 Temperature: 1.250000 Total energy: -230.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.066239 (E_RNA) where: Base-Base interactions energy: -144.861 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.336 local terms energy: -84.869439 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -8.853 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -240.455258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.455258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.455258 (E_RNA) where: Base-Base interactions energy: -152.708 where: short stacking energy: -70.989 Base-Backbone interact. energy: 2.486 local terms energy: -90.233027 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -115.418491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.418491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.418491 (E_RNA) where: Base-Base interactions energy: -46.653 where: short stacking energy: -35.609 Base-Backbone interact. energy: 0.343 local terms energy: -69.107840 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -379.163612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163612 (E_RNA) where: Base-Base interactions energy: -266.041 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.109 local terms energy: -113.013508 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -373.407599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407599 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.300 local terms energy: -112.079002 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -362.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.090218 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -97.444 Base-Backbone interact. energy: 2.202 local terms energy: -115.174254 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -24.155 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: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -355.046264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.046264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.046264 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -115.757 Base-Backbone interact. energy: 0.145 local terms energy: -115.054435 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -328.642825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.642825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642825 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.393 local terms energy: -104.212364 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -320.452743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.452743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.452743 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.256 local terms energy: -99.837666 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -14.836 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -317.624146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.624146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.624146 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -85.170 Base-Backbone interact. energy: 0.527 local terms energy: -98.577382 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -205.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.207602 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.290 local terms energy: -82.694071 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -10.421 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -237.925014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.925014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.925014 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.872 local terms energy: -89.591121 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -109.373875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373875 (E_RNA) where: Base-Base interactions energy: -46.110 where: short stacking energy: -39.442 Base-Backbone interact. energy: 0.432 local terms energy: -63.695611 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: 1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -372.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.684328 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -107.155 Base-Backbone interact. energy: 0.029 local terms energy: -116.845463 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.485 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -367.158311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.158311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158311 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -94.553 Base-Backbone interact. energy: 0.046 local terms energy: -105.140264 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.874 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -369.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.479264 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -105.604 Base-Backbone interact. energy: -0.104 local terms energy: -108.626581 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -19.360 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -350.323582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.323582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.323582 (E_RNA) where: Base-Base interactions energy: -239.214 where: short stacking energy: -111.573 Base-Backbone interact. energy: 0.227 local terms energy: -111.335992 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -324.061462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.061462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.061462 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.059 local terms energy: -111.725295 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -336.404597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.404597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.404597 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -102.262 Base-Backbone interact. energy: -2.847 local terms energy: -111.052991 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -302.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.775470 (E_RNA) where: Base-Base interactions energy: -213.649 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.177 local terms energy: -88.949288 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -3.266 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: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -250.523466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.523466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.523466 (E_RNA) where: Base-Base interactions energy: -162.855 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.157 local terms energy: -87.512139 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -202.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.051734 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -70.303 Base-Backbone interact. energy: -0.156 local terms energy: -83.794627 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -17.783 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -127.994654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.994654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.994654 (E_RNA) where: Base-Base interactions energy: -53.199 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.491 local terms energy: -74.304178 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -376.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.268045 (E_RNA) where: Base-Base interactions energy: -259.842 where: short stacking energy: -106.563 Base-Backbone interact. energy: 0.514 local terms energy: -116.939455 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.315 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: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -358.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.749447 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -87.050 Base-Backbone interact. energy: -0.961 local terms energy: -104.978507 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -354.114003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.114003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.114003 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.884 local terms energy: -117.242476 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -357.333979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.333979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.333979 (E_RNA) where: Base-Base interactions energy: -255.696 where: short stacking energy: -98.241 Base-Backbone interact. energy: -0.893 local terms energy: -100.745662 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -329.280872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280872 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.644 local terms energy: -104.130044 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -14.673 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -327.067584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.067584 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.930 local terms energy: -105.869467 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -309.065894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.065894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.065894 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.636 local terms energy: -95.799838 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -261.818126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.818126 (E_RNA) where: Base-Base interactions energy: -177.867 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.215 local terms energy: -83.736194 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.618 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -174.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903566 (E_RNA) where: Base-Base interactions energy: -94.652 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.441 local terms energy: -79.810753 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -200.801572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.801572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.801572 (E_RNA) where: Base-Base interactions energy: -129.634 where: short stacking energy: -58.770 Base-Backbone interact. energy: 1.439 local terms energy: -72.607086 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -376.348985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348985 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.742 local terms energy: -121.178785 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -29.894 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -362.797438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.797438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.797438 (E_RNA) where: Base-Base interactions energy: -237.811 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.852 local terms energy: -124.135242 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -33.322 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -370.123577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.123577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.123577 (E_RNA) where: Base-Base interactions energy: -261.734 where: short stacking energy: -98.582 Base-Backbone interact. energy: 0.175 local terms energy: -108.564534 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -340.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.662088 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.322 local terms energy: -101.535681 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -22.708 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -308.999290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.999290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.999290 (E_RNA) where: Base-Base interactions energy: -214.034 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.705 local terms energy: -94.259631 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -335.411542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.411542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.411542 (E_RNA) where: Base-Base interactions energy: -222.790 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.126 local terms energy: -112.496242 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -14.612 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -307.301434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.301434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.301434 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.205 local terms energy: -106.182868 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -253.754481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.754481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.754481 (E_RNA) where: Base-Base interactions energy: -171.433 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.215 local terms energy: -82.106415 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.460 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -131.269960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.269960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.269960 (E_RNA) where: Base-Base interactions energy: -46.207 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.438 local terms energy: -84.624889 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -172.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.550815 (E_RNA) where: Base-Base interactions energy: -89.143 where: short stacking energy: -38.332 Base-Backbone interact. energy: 1.528 local terms energy: -84.936465 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -6.779 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -376.575637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575637 (E_RNA) where: Base-Base interactions energy: -260.891 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.352 local terms energy: -115.332659 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -28.863 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -364.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.806528 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -114.081 Base-Backbone interact. energy: 0.389 local terms energy: -121.842556 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -357.892256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.892256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.892256 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.526 local terms energy: -100.926943 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -355.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809796 (E_RNA) where: Base-Base interactions energy: -243.161 where: short stacking energy: -102.825 Base-Backbone interact. energy: 0.707 local terms energy: -113.356081 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -332.263038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263038 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.016 local terms energy: -106.047623 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -306.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.533250 (E_RNA) where: Base-Base interactions energy: -198.721 where: short stacking energy: -90.175 Base-Backbone interact. energy: -0.222 local terms energy: -107.590013 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -308.303970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.303970 (E_RNA) where: Base-Base interactions energy: -211.050 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.056 local terms energy: -97.198146 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -256.699103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.699103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699103 (E_RNA) where: Base-Base interactions energy: -171.478 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.666 local terms energy: -84.555259 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -176.897176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.897176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.897176 (E_RNA) where: Base-Base interactions energy: -102.200 where: short stacking energy: -52.028 Base-Backbone interact. energy: 0.383 local terms energy: -75.080495 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -121.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.182564 (E_RNA) where: Base-Base interactions energy: -63.613 where: short stacking energy: -36.046 Base-Backbone interact. energy: 0.558 local terms energy: -58.127853 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: 3.651 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: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -373.625491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.625491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625491 (E_RNA) where: Base-Base interactions energy: -253.667 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.198 local terms energy: -119.760681 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -368.265807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.265807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.265807 (E_RNA) where: Base-Base interactions energy: -259.510 where: short stacking energy: -91.451 Base-Backbone interact. energy: 0.776 local terms energy: -109.531643 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.745 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: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -367.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.133463 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.757 local terms energy: -122.693321 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -346.563930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563930 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.099 local terms energy: -108.915972 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.366 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -320.655961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.655961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.655961 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.094 local terms energy: -99.041529 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -328.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.657964 (E_RNA) where: Base-Base interactions energy: -224.277 where: short stacking energy: -100.144 Base-Backbone interact. energy: 0.744 local terms energy: -105.125184 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -312.873870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873870 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -96.336 Base-Backbone interact. energy: 0.506 local terms energy: -95.315973 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.282 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -250.310328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.310328 (E_RNA) where: Base-Base interactions energy: -154.612 where: short stacking energy: -70.442 Base-Backbone interact. energy: 0.212 local terms energy: -95.911225 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -161.218916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.218916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.218916 (E_RNA) where: Base-Base interactions energy: -86.081 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.194 local terms energy: -74.944119 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -115.977274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.977274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.977274 (E_RNA) where: Base-Base interactions energy: -50.178 where: short stacking energy: -31.425 Base-Backbone interact. energy: -0.303 local terms energy: -65.496001 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -0.233 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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -372.938779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938779 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.278 local terms energy: -111.188821 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -370.007003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.007003 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -90.907 Base-Backbone interact. energy: 0.546 local terms energy: -118.944371 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -364.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.167197 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.001 local terms energy: -121.207375 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -355.102199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.102199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.102199 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -97.580 Base-Backbone interact. energy: -1.505 local terms energy: -105.535870 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -330.372170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372170 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.210 local terms energy: -92.187429 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -310.801748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.801748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.801748 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.261 local terms energy: -105.693136 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -14.013 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: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -300.319540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.319540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.319540 (E_RNA) where: Base-Base interactions energy: -214.110 where: short stacking energy: -88.393 Base-Backbone interact. energy: -0.297 local terms energy: -85.912605 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -21.119 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -252.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.989010 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.178 local terms energy: -79.942562 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -22.547 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: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -198.609203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609203 (E_RNA) where: Base-Base interactions energy: -120.393 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.129 local terms energy: -78.087823 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -11.854 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -117.612101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.612101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.612101 (E_RNA) where: Base-Base interactions energy: -38.927 where: short stacking energy: -21.951 Base-Backbone interact. energy: -0.470 local terms energy: -78.215221 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: 7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -370.131552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.131552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.131552 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -99.645 Base-Backbone interact. energy: -0.527 local terms energy: -118.190298 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -346.100769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100769 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -106.963 Base-Backbone interact. energy: 1.018 local terms energy: -109.848183 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -359.634823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.634823 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.415 local terms energy: -98.046871 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -356.237171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.237171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.237171 (E_RNA) where: Base-Base interactions energy: -246.509 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.689 local terms energy: -109.039102 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -13.339 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -330.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.212612 (E_RNA) where: Base-Base interactions energy: -222.535 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.121 local terms energy: -107.556539 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -25.077 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -305.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.002780 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -81.257 Base-Backbone interact. energy: -0.384 local terms energy: -103.776601 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -9.525 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -289.594840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.594840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.594840 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.488 local terms energy: -98.748208 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -250.009346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.009346 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -67.219 Base-Backbone interact. energy: -0.346 local terms energy: -81.337565 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -172.526684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.526684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.526684 (E_RNA) where: Base-Base interactions energy: -107.628 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.240 local terms energy: -64.658427 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -6.012 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -115.621323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.621323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.621323 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.500 local terms energy: -60.745122 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -380.948356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.948356 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.363 local terms energy: -118.527730 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -354.644617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.644617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.644617 (E_RNA) where: Base-Base interactions energy: -237.624 where: short stacking energy: -118.055 Base-Backbone interact. energy: 1.311 local terms energy: -118.331435 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -362.854975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.854975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.854975 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.814 local terms energy: -110.971468 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.916 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -359.756959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756959 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.191 local terms energy: -110.159875 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -24.639 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -323.023593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.023593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.023593 (E_RNA) where: Base-Base interactions energy: -224.646 where: short stacking energy: -94.480 Base-Backbone interact. energy: 0.407 local terms energy: -98.784431 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -322.251749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.251749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.251749 (E_RNA) where: Base-Base interactions energy: -215.137 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.746 local terms energy: -106.368094 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -295.408979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.408979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408979 (E_RNA) where: Base-Base interactions energy: -199.874 where: short stacking energy: -84.082 Base-Backbone interact. energy: 0.648 local terms energy: -96.182847 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -238.812657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.812657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.812657 (E_RNA) where: Base-Base interactions energy: -146.861 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.597 local terms energy: -91.354567 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -209.478875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.478875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.478875 (E_RNA) where: Base-Base interactions energy: -124.625 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.031 local terms energy: -84.822695 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -14.581 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -107.823016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.823016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823016 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.402 local terms energy: -64.834979 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -378.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.457526 (E_RNA) where: Base-Base interactions energy: -266.263 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.586 local terms energy: -111.608213 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -368.992881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.992881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992881 (E_RNA) where: Base-Base interactions energy: -255.951 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.428 local terms energy: -112.614072 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.060 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -354.213774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.213774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.213774 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.020 local terms energy: -108.727857 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.310 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -351.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.953276 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.075 local terms energy: -113.832703 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -309.162579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.162579 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.241 local terms energy: -104.485183 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -313.883192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.883192 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.008 local terms energy: -89.699171 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -326.655289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.655289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.655289 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -95.670 Base-Backbone interact. energy: 0.379 local terms energy: -100.283899 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -242.040003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.040003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.040003 (E_RNA) where: Base-Base interactions energy: -158.494 where: short stacking energy: -74.166 Base-Backbone interact. energy: 1.776 local terms energy: -85.322544 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -17.694 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -190.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.018718 (E_RNA) where: Base-Base interactions energy: -113.434 where: short stacking energy: -58.233 Base-Backbone interact. energy: 0.133 local terms energy: -76.717739 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -123.937694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.937694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937694 (E_RNA) where: Base-Base interactions energy: -47.349 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.308 local terms energy: -76.281358 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -8.597 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: 382 Temperature: 0.900000 Total energy: -378.386616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386616 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.702 local terms energy: -116.392784 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.399 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -368.324126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.324126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.324126 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.277 local terms energy: -122.046106 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.590 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -366.498198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.498198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.498198 (E_RNA) where: Base-Base interactions energy: -257.552 where: short stacking energy: -91.161 Base-Backbone interact. energy: -0.110 local terms energy: -108.836043 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -334.178673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.178673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.178673 (E_RNA) where: Base-Base interactions energy: -227.604 where: short stacking energy: -87.932 Base-Backbone interact. energy: -0.414 local terms energy: -106.160702 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -327.402534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.402534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.402534 (E_RNA) where: Base-Base interactions energy: -220.374 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.100 local terms energy: -106.927975 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -298.286436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.286436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.286436 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -84.123 Base-Backbone interact. energy: 0.025 local terms energy: -101.733010 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -263.299506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.299506 (E_RNA) where: Base-Base interactions energy: -169.356 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.274 local terms energy: -93.669333 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -308.304934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304934 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.165 local terms energy: -96.444940 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -192.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.826905 (E_RNA) where: Base-Base interactions energy: -107.288 where: short stacking energy: -62.625 Base-Backbone interact. energy: 0.409 local terms energy: -85.948663 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -111.458254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.458254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.458254 (E_RNA) where: Base-Base interactions energy: -41.484 where: short stacking energy: -34.775 Base-Backbone interact. energy: -0.432 local terms energy: -69.541667 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -384.843926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.843926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.843926 (E_RNA) where: Base-Base interactions energy: -273.738 where: short stacking energy: -99.367 Base-Backbone interact. energy: -0.902 local terms energy: -110.203688 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.423 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -363.389687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.389687 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -98.030 Base-Backbone interact. energy: 0.334 local terms energy: -114.380079 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -356.546307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.546307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.546307 (E_RNA) where: Base-Base interactions energy: -249.698 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.443 local terms energy: -106.404922 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -338.359268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.359268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.359268 (E_RNA) where: Base-Base interactions energy: -220.029 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.170 local terms energy: -118.160100 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -337.491734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.491734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.491734 (E_RNA) where: Base-Base interactions energy: -227.712 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.342 local terms energy: -109.437650 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -24.626 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -309.546295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.546295 (E_RNA) where: Base-Base interactions energy: -210.677 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.549 local terms energy: -98.320173 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -298.735945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.735945 (E_RNA) where: Base-Base interactions energy: -205.188 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.076 local terms energy: -93.472539 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -17.997 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: 383 Temperature: 1.250000 Total energy: -308.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.527328 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -84.467 Base-Backbone interact. energy: 0.138 local terms energy: -107.162161 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -22.918 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -203.273660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.273660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.273660 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -54.327 Base-Backbone interact. energy: 1.534 local terms energy: -79.937819 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -7.930 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: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -111.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.057746 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.501 local terms energy: -77.481565 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -368.462284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.462284 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.366 local terms energy: -112.532305 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -357.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.620886 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -92.444 Base-Backbone interact. energy: -0.047 local terms energy: -113.567512 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.950 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -359.369297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.369297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369297 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -98.603 Base-Backbone interact. energy: -0.140 local terms energy: -109.637314 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -330.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.552189 (E_RNA) where: Base-Base interactions energy: -228.421 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.098 local terms energy: -102.033712 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -328.596501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.596501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.596501 (E_RNA) where: Base-Base interactions energy: -224.952 where: short stacking energy: -92.888 Base-Backbone interact. energy: -0.743 local terms energy: -102.901580 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -20.010 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -327.373841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.373841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.373841 (E_RNA) where: Base-Base interactions energy: -212.038 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.413 local terms energy: -114.923035 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.911 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -322.554130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.554130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.554130 (E_RNA) where: Base-Base interactions energy: -212.038 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.393 local terms energy: -110.123548 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -286.056098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.056098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.056098 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -82.572 Base-Backbone interact. energy: 0.468 local terms energy: -84.877230 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -16.772 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -206.869357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.869357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.869357 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.198 local terms energy: -92.132625 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -114.470232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.470232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.470232 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.682 local terms energy: -65.672194 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -370.334377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.334377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.334377 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.691 local terms energy: -105.112776 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.017 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: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -373.329545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.329545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.329545 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.136 local terms energy: -110.688165 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -358.759482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.759482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.759482 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.478 local terms energy: -114.207831 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.449 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -339.365574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.365574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.365574 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.381 local terms energy: -105.440985 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -320.082474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.082474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082474 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.450 local terms energy: -93.925291 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.336 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -318.538565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538565 (E_RNA) where: Base-Base interactions energy: -217.517 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.207 local terms energy: -100.814023 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -332.744170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.744170 (E_RNA) where: Base-Base interactions energy: -225.405 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.161 local terms energy: -107.178435 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -177.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.847870 (E_RNA) where: Base-Base interactions energy: -96.652 where: short stacking energy: -64.500 Base-Backbone interact. energy: 0.580 local terms energy: -81.775698 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -221.406693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.406693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.406693 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -64.159 Base-Backbone interact. energy: -0.152 local terms energy: -78.369260 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -157.381997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.381997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.381997 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -45.550 Base-Backbone interact. energy: -1.430 local terms energy: -71.732880 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -0.206 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: 386 Temperature: 0.900000 Total energy: -379.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374808 (E_RNA) where: Base-Base interactions energy: -270.622 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.629 local terms energy: -108.123855 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -379.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.127998 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.223 local terms energy: -113.813909 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -352.666988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666988 (E_RNA) where: Base-Base interactions energy: -229.352 where: short stacking energy: -101.201 Base-Backbone interact. energy: 0.779 local terms energy: -124.093995 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -30.604 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -357.484230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.484230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.484230 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.093 local terms energy: -108.375285 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -26.588 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -325.412583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.412583 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.111 local terms energy: -102.770295 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -22.518 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -331.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.655490 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.295 local terms energy: -115.316535 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -13.312 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -326.828307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.828307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828307 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -98.384 Base-Backbone interact. energy: 0.123 local terms energy: -97.743632 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -196.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.355860 (E_RNA) where: Base-Base interactions energy: -111.842 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.174 local terms energy: -84.339574 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -11.013 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -188.636341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.636341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.636341 (E_RNA) where: Base-Base interactions energy: -109.889 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.441 local terms energy: -78.306113 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -137.893906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.893906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.893906 (E_RNA) where: Base-Base interactions energy: -84.147 where: short stacking energy: -41.184 Base-Backbone interact. energy: -0.519 local terms energy: -53.227498 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: 2.710 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: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -386.056251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.056251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.056251 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -99.646 Base-Backbone interact. energy: -1.929 local terms energy: -118.062376 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -358.940106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.940106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.940106 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -112.951 Base-Backbone interact. energy: 1.012 local terms energy: -116.153898 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.423 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -364.853174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.853174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.853174 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -95.422 Base-Backbone interact. energy: -0.229 local terms energy: -112.333823 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.832 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: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -326.800313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.800313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.800313 (E_RNA) where: Base-Base interactions energy: -218.309 where: short stacking energy: -93.149 Base-Backbone interact. energy: -0.253 local terms energy: -108.238362 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -352.389461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.389461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389461 (E_RNA) where: Base-Base interactions energy: -243.514 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.442 local terms energy: -108.433957 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.484 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -319.879906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879906 (E_RNA) where: Base-Base interactions energy: -218.185 where: short stacking energy: -94.209 Base-Backbone interact. energy: -0.261 local terms energy: -101.434552 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.395 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -319.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.230123 (E_RNA) where: Base-Base interactions energy: -215.678 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.324 local terms energy: -103.227322 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -211.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858024 (E_RNA) where: Base-Base interactions energy: -130.457 where: short stacking energy: -66.725 Base-Backbone interact. energy: 2.661 local terms energy: -84.061669 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -20.596 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -201.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.390948 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.022 local terms energy: -77.252781 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -113.724122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.724122 (E_RNA) where: Base-Base interactions energy: -44.616 where: short stacking energy: -38.719 Base-Backbone interact. energy: -0.150 local terms energy: -68.958414 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -374.311650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.311650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.311650 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.007 local terms energy: -112.157817 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -344.928339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.928339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.928339 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -95.038 Base-Backbone interact. energy: -0.036 local terms energy: -109.178209 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -363.494768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.494768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.494768 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.577 local terms energy: -109.134693 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -320.965479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.965479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.965479 (E_RNA) where: Base-Base interactions energy: -210.712 where: short stacking energy: -95.617 Base-Backbone interact. energy: 0.328 local terms energy: -110.581875 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -345.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.559015 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -91.738 Base-Backbone interact. energy: -0.333 local terms energy: -106.709401 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -329.371205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.371205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.371205 (E_RNA) where: Base-Base interactions energy: -225.939 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.404 local terms energy: -103.028031 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -313.432053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.432053 (E_RNA) where: Base-Base interactions energy: -209.948 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.294 local terms energy: -103.189905 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -201.312716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.312716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.312716 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.227 local terms energy: -83.889392 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -121.146911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.146911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.146911 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -39.901 Base-Backbone interact. energy: 0.152 local terms energy: -72.368330 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -114.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310062 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.660 local terms energy: -76.934866 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -372.288335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.288335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288335 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -95.216 Base-Backbone interact. energy: 0.073 local terms energy: -116.262203 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -367.489260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.489260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489260 (E_RNA) where: Base-Base interactions energy: -247.555 where: short stacking energy: -100.625 Base-Backbone interact. energy: 0.043 local terms energy: -119.976857 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -335.028097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028097 (E_RNA) where: Base-Base interactions energy: -218.854 where: short stacking energy: -96.873 Base-Backbone interact. energy: -0.207 local terms energy: -115.966752 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -342.991253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.991253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.991253 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.248 local terms energy: -119.142736 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -316.206093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.206093 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.025 local terms energy: -108.091512 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -303.060847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.060847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.060847 (E_RNA) where: Base-Base interactions energy: -206.433 where: short stacking energy: -82.574 Base-Backbone interact. energy: -1.243 local terms energy: -95.384413 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -321.790695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790695 (E_RNA) where: Base-Base interactions energy: -212.222 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.155 local terms energy: -109.414418 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -211.892310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892310 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -66.958 Base-Backbone interact. energy: -1.166 local terms energy: -87.156863 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -127.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.738606 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -45.458 Base-Backbone interact. energy: 1.555 local terms energy: -69.630141 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -103.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374908 (E_RNA) where: Base-Base interactions energy: -37.811 where: short stacking energy: -25.150 Base-Backbone interact. energy: 0.256 local terms energy: -65.820308 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -373.914794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914794 (E_RNA) where: Base-Base interactions energy: -261.715 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.743 local terms energy: -111.457213 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -362.026083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.026083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.026083 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.392 local terms energy: -110.849865 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -339.663425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.663425 (E_RNA) where: Base-Base interactions energy: -227.399 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.993 local terms energy: -111.271218 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -348.346339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.346339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346339 (E_RNA) where: Base-Base interactions energy: -230.603 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.203 local terms energy: -117.540427 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -309.191339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191339 (E_RNA) where: Base-Base interactions energy: -211.398 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.039 local terms energy: -97.754414 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -23.156 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -301.622340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.622340 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.448 local terms energy: -91.636021 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -327.165361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165361 (E_RNA) where: Base-Base interactions energy: -222.600 where: short stacking energy: -94.618 Base-Backbone interact. energy: -1.482 local terms energy: -103.083372 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -183.469036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.469036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.469036 (E_RNA) where: Base-Base interactions energy: -112.913 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.171 local terms energy: -70.385351 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -8.658 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -128.213806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.213806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.213806 (E_RNA) where: Base-Base interactions energy: -57.299 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.380 local terms energy: -70.534900 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -122.859796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.859796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859796 (E_RNA) where: Base-Base interactions energy: -55.440 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.358 local terms energy: -67.061819 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -377.583807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.583807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.583807 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.869 local terms energy: -110.797781 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.817 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -364.586810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.586810 (E_RNA) where: Base-Base interactions energy: -252.233 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.209 local terms energy: -112.144880 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -338.123547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.123547 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.627 local terms energy: -104.401125 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -344.713480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.713480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.713480 (E_RNA) where: Base-Base interactions energy: -220.007 where: short stacking energy: -104.288 Base-Backbone interact. energy: -0.058 local terms energy: -124.648916 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -325.180851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180851 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -97.551 Base-Backbone interact. energy: 0.074 local terms energy: -113.058969 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.547 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -312.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257180 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.121 local terms energy: -109.093210 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -303.079697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.079697 (E_RNA) where: Base-Base interactions energy: -213.933 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.187 local terms energy: -88.959921 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -199.461363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.461363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.461363 (E_RNA) where: Base-Base interactions energy: -116.440 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.196 local terms energy: -82.825147 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -138.107006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.107006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.107006 (E_RNA) where: Base-Base interactions energy: -56.161 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.241 local terms energy: -81.704810 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -130.780681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.780681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.780681 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -44.886 Base-Backbone interact. energy: 0.011 local terms energy: -67.038009 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -378.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470240 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -92.488 Base-Backbone interact. energy: 0.502 local terms energy: -113.171754 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -371.368364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.368364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368364 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.178 local terms energy: -109.019281 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -351.141976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.141976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.141976 (E_RNA) where: Base-Base interactions energy: -240.517 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.117 local terms energy: -110.507364 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -15.881 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -331.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.884135 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.013 local terms energy: -104.220300 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -322.103749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.103749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.103749 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.307 local terms energy: -99.997893 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.486 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -326.970878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.970878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.970878 (E_RNA) where: Base-Base interactions energy: -221.579 where: short stacking energy: -95.535 Base-Backbone interact. energy: -0.333 local terms energy: -105.059171 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -308.981148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981148 (E_RNA) where: Base-Base interactions energy: -206.382 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.005 local terms energy: -102.593833 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -197.247605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.247605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.247605 (E_RNA) where: Base-Base interactions energy: -123.761 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.425 local terms energy: -73.061370 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -119.030376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.030376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.030376 (E_RNA) where: Base-Base interactions energy: -45.295 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.299 local terms energy: -73.436624 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -9.679 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -138.177161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.177161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.177161 (E_RNA) where: Base-Base interactions energy: -88.256 where: short stacking energy: -51.539 Base-Backbone interact. energy: 1.930 local terms energy: -51.851345 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -382.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.305712 (E_RNA) where: Base-Base interactions energy: -266.857 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.361 local terms energy: -115.087588 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -373.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.397528 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -100.766 Base-Backbone interact. energy: -1.259 local terms energy: -115.079153 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -358.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.981353 (E_RNA) where: Base-Base interactions energy: -238.497 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.127 local terms energy: -120.357519 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -33.203 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: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -330.492311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.492311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.492311 (E_RNA) where: Base-Base interactions energy: -226.608 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.292 local terms energy: -103.591678 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -25.328 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -307.996112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.996112 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.041 local terms energy: -101.254058 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -303.780213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.780213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.780213 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -84.177 Base-Backbone interact. energy: -1.381 local terms energy: -103.173816 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -320.406112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.406112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.406112 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.786 local terms energy: -103.270227 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -30.385 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -209.684121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.684121 (E_RNA) where: Base-Base interactions energy: -126.947 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.907 local terms energy: -81.830811 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -12.278 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -136.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.400347 (E_RNA) where: Base-Base interactions energy: -56.645 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.166 local terms energy: -79.589769 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -10.185 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: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -141.522728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.522728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.522728 (E_RNA) where: Base-Base interactions energy: -76.329 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.368 local terms energy: -64.826076 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: 2.813 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -376.593688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593688 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.362 local terms energy: -110.160866 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -30.570 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -367.827763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.827763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827763 (E_RNA) where: Base-Base interactions energy: -250.977 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.794 local terms energy: -116.055890 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -26.587 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -354.011296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.011296 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.054 local terms energy: -111.950098 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -34.965 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -340.947247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.947247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.947247 (E_RNA) where: Base-Base interactions energy: -226.300 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.268 local terms energy: -114.378413 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -17.530 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -317.094320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.094320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094320 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -84.026 Base-Backbone interact. energy: 3.198 local terms energy: -99.079478 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.487 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -315.386449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386449 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -90.631 Base-Backbone interact. energy: 0.231 local terms energy: -108.506263 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.065 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -313.281469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281469 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.149 local terms energy: -106.935331 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -211.915814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.915814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.915814 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.131 local terms energy: -79.977912 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -117.684407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.684407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.684407 (E_RNA) where: Base-Base interactions energy: -54.861 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.374 local terms energy: -62.449874 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -119.927763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.927763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.927763 (E_RNA) where: Base-Base interactions energy: -52.300 where: short stacking energy: -48.318 Base-Backbone interact. energy: -0.146 local terms energy: -67.482221 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -5.819 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -374.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.489311 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.633 local terms energy: -108.515106 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -370.181601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.181601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.181601 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.456 local terms energy: -109.952176 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -24.549 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -347.911663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.911663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.911663 (E_RNA) where: Base-Base interactions energy: -224.160 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.179 local terms energy: -123.572724 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -332.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.815459 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.126 local terms energy: -115.138331 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -338.813314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.813314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.813314 (E_RNA) where: Base-Base interactions energy: -231.425 where: short stacking energy: -94.579 Base-Backbone interact. energy: -0.629 local terms energy: -106.758782 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.304 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -328.375093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.375093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.375093 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -91.984 Base-Backbone interact. energy: -1.677 local terms energy: -107.357988 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -307.388541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.388541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.388541 (E_RNA) where: Base-Base interactions energy: -216.924 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.270 local terms energy: -90.194287 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -16.124 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -231.784406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.784406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784406 (E_RNA) where: Base-Base interactions energy: -143.938 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.414 local terms energy: -88.260450 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -137.338892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.338892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.338892 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.921 local terms energy: -68.064350 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -133.108931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.108931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.108931 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -34.030 Base-Backbone interact. energy: 0.488 local terms energy: -68.419655 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -380.623504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.623504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623504 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -100.773 Base-Backbone interact. energy: 0.286 local terms energy: -112.330620 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -24.574 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -364.292934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.292934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292934 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.847 local terms energy: -116.120002 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -335.914865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.914865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914865 (E_RNA) where: Base-Base interactions energy: -222.073 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.614 local terms energy: -113.227883 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -16.420 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: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -337.700084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.700084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.700084 (E_RNA) where: Base-Base interactions energy: -233.143 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.196 local terms energy: -104.361026 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -322.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122514 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -96.488 Base-Backbone interact. energy: -0.167 local terms energy: -107.772371 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.398336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398336 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.217 local terms energy: -97.963702 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -273.031208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.031208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.031208 (E_RNA) where: Base-Base interactions energy: -175.131 where: short stacking energy: -72.821 Base-Backbone interact. energy: 2.406 local terms energy: -100.306865 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -223.991271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.991271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.991271 (E_RNA) where: Base-Base interactions energy: -145.307 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.487 local terms energy: -78.197649 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -121.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.768893 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -46.305 Base-Backbone interact. energy: -0.208 local terms energy: -75.256083 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -113.630217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630217 (E_RNA) where: Base-Base interactions energy: -44.875 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.428 local terms energy: -68.327011 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -3.066 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: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -379.519701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519701 (E_RNA) where: Base-Base interactions energy: -270.025 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.288 local terms energy: -109.205916 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -13.426 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -361.556065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556065 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.785 local terms energy: -115.028337 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.773 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -355.647936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647936 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -107.219 Base-Backbone interact. energy: -0.193 local terms energy: -115.215888 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -33.352 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -328.139223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.139223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.139223 (E_RNA) where: Base-Base interactions energy: -222.624 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.339 local terms energy: -105.176466 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.549 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -342.843208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.843208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843208 (E_RNA) where: Base-Base interactions energy: -232.897 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.233 local terms energy: -109.713440 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -340.664229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664229 (E_RNA) where: Base-Base interactions energy: -235.311 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.182 local terms energy: -105.171462 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -9.978 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -292.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.277033 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -91.825 Base-Backbone interact. energy: 2.894 local terms energy: -94.129852 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -230.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413929 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -66.888 Base-Backbone interact. energy: 4.199 local terms energy: -87.758464 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -129.563458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.563458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.563458 (E_RNA) where: Base-Base interactions energy: -59.335 where: short stacking energy: -40.861 Base-Backbone interact. energy: -1.145 local terms energy: -69.082786 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -116.301128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301128 (E_RNA) where: Base-Base interactions energy: -41.572 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.361 local terms energy: -74.368387 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -381.935140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935140 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -102.442 Base-Backbone interact. energy: -1.021 local terms energy: -113.071120 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -13.858 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -377.434214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.434214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.434214 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -105.326 Base-Backbone interact. energy: 1.015 local terms energy: -122.387504 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -356.149840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.149840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149840 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.249 local terms energy: -115.069648 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -320.673160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.673160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.673160 (E_RNA) where: Base-Base interactions energy: -220.744 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.133 local terms energy: -99.795889 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -24.668 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -347.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349978 (E_RNA) where: Base-Base interactions energy: -241.910 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.446 local terms energy: -104.993453 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -323.667255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.667255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.667255 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.340 local terms energy: -109.990238 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -293.527279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.527279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527279 (E_RNA) where: Base-Base interactions energy: -197.485 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.020 local terms energy: -96.021502 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -228.318907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.318907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.318907 (E_RNA) where: Base-Base interactions energy: -139.277 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.146 local terms energy: -88.895769 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -139.427821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.427821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.427821 (E_RNA) where: Base-Base interactions energy: -52.753 where: short stacking energy: -52.753 Base-Backbone interact. energy: 0.360 local terms energy: -87.034589 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -111.842526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842526 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -29.314 Base-Backbone interact. energy: 0.596 local terms energy: -71.229927 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -372.030065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.030065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.030065 (E_RNA) where: Base-Base interactions energy: -268.768 where: short stacking energy: -102.674 Base-Backbone interact. energy: -0.638 local terms energy: -102.623919 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -368.616483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.616483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.616483 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.860 local terms energy: -108.172228 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -350.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.098505 (E_RNA) where: Base-Base interactions energy: -233.148 where: short stacking energy: -103.815 Base-Backbone interact. energy: 1.123 local terms energy: -118.072649 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.589 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -367.604215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.604215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.604215 (E_RNA) where: Base-Base interactions energy: -257.524 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.789 local terms energy: -109.290592 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -323.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977156 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.441 local terms energy: -100.138627 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -22.984 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -292.474448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474448 (E_RNA) where: Base-Base interactions energy: -193.059 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.274 local terms energy: -99.141939 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -18.757 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -308.644454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.644454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.644454 (E_RNA) where: Base-Base interactions energy: -197.585 where: short stacking energy: -89.240 Base-Backbone interact. energy: -0.641 local terms energy: -110.418582 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -227.416128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416128 (E_RNA) where: Base-Base interactions energy: -142.564 where: short stacking energy: -62.711 Base-Backbone interact. energy: 0.089 local terms energy: -84.941478 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -9.135 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -146.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.634096 (E_RNA) where: Base-Base interactions energy: -69.049 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.590 local terms energy: -76.995536 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -121.442382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.442382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.442382 (E_RNA) where: Base-Base interactions energy: -51.834 where: short stacking energy: -41.812 Base-Backbone interact. energy: 0.328 local terms energy: -69.935498 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -380.047437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.047437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.047437 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.145 local terms energy: -121.177877 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -371.674070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.674070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.674070 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.532 local terms energy: -107.988610 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -381.473982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473982 (E_RNA) where: Base-Base interactions energy: -267.605 where: short stacking energy: -102.737 Base-Backbone interact. energy: -1.100 local terms energy: -112.769210 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.602 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -347.922281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.922281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922281 (E_RNA) where: Base-Base interactions energy: -234.575 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.135 local terms energy: -113.212462 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -325.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.413769 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -103.199 Base-Backbone interact. energy: -2.526 local terms energy: -98.529055 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -285.405470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.405470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.405470 (E_RNA) where: Base-Base interactions energy: -190.478 where: short stacking energy: -79.128 Base-Backbone interact. energy: 1.098 local terms energy: -96.025486 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -306.961531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.961531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.961531 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.181 local terms energy: -89.463206 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -218.358187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.358187 (E_RNA) where: Base-Base interactions energy: -137.756 where: short stacking energy: -63.462 Base-Backbone interact. energy: 0.010 local terms energy: -80.612222 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -123.608894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.608894 (E_RNA) where: Base-Base interactions energy: -50.629 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.330 local terms energy: -72.649864 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -146.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.537086 (E_RNA) where: Base-Base interactions energy: -89.819 where: short stacking energy: -53.872 Base-Backbone interact. energy: -0.542 local terms energy: -56.175906 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -375.577957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577957 (E_RNA) where: Base-Base interactions energy: -259.339 where: short stacking energy: -103.568 Base-Backbone interact. energy: 0.655 local terms energy: -116.893372 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -384.754739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754739 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.421 local terms energy: -121.048071 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -361.526598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.526598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.526598 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.794 local terms energy: -99.833948 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -16.765 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: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -339.262627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.262627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.262627 (E_RNA) where: Base-Base interactions energy: -238.967 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.122 local terms energy: -100.173646 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -321.051656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051656 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.716 local terms energy: -109.447331 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.583 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -318.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.430722 (E_RNA) where: Base-Base interactions energy: -209.630 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.756 local terms energy: -108.044797 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -289.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386500 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.634 local terms energy: -96.550248 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -16.700 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -240.959173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959173 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -73.516 Base-Backbone interact. energy: -2.900 local terms energy: -98.598344 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -139.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285441 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.081 local terms energy: -70.947573 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.103 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -138.136260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.136260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.136260 (E_RNA) where: Base-Base interactions energy: -59.072 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.331 local terms energy: -78.732442 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -3.588 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -373.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.948913 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -102.579 Base-Backbone interact. energy: -0.106 local terms energy: -116.647654 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -12.296 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -378.033193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033193 (E_RNA) where: Base-Base interactions energy: -260.536 where: short stacking energy: -101.601 Base-Backbone interact. energy: -0.128 local terms energy: -117.368577 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.688 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -358.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.995792 (E_RNA) where: Base-Base interactions energy: -238.874 where: short stacking energy: -113.547 Base-Backbone interact. energy: 2.577 local terms energy: -122.698318 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -343.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.448729 (E_RNA) where: Base-Base interactions energy: -242.352 where: short stacking energy: -85.310 Base-Backbone interact. energy: 0.134 local terms energy: -101.231255 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -324.213941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213941 (E_RNA) where: Base-Base interactions energy: -215.771 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.798 local terms energy: -107.644774 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -317.394688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.394688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.394688 (E_RNA) where: Base-Base interactions energy: -207.761 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.053 local terms energy: -109.580586 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -261.443149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443149 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -80.480 Base-Backbone interact. energy: 0.357 local terms energy: -88.801998 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -200.244906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.244906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.244906 (E_RNA) where: Base-Base interactions energy: -116.879 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.146 local terms energy: -83.220346 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -116.186389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.186389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.186389 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.561 local terms energy: -68.512325 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -122.608223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.608223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.608223 (E_RNA) where: Base-Base interactions energy: -62.760 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.756 local terms energy: -59.092634 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -4.878 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -387.659118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.659118 (E_RNA) where: Base-Base interactions energy: -269.349 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.895 local terms energy: -117.414395 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -373.608863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.608863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.608863 (E_RNA) where: Base-Base interactions energy: -259.653 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.671 local terms energy: -113.285444 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -358.091089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.091089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.091089 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.685 local terms energy: -117.025546 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -359.528058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.528058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.528058 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.473 local terms energy: -95.557692 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.839 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -340.475126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.475126 (E_RNA) where: Base-Base interactions energy: -228.139 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.345 local terms energy: -111.991066 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -320.497023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.497023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.497023 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.073 local terms energy: -99.262956 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.294 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -261.318760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318760 (E_RNA) where: Base-Base interactions energy: -170.895 where: short stacking energy: -78.529 Base-Backbone interact. energy: 0.130 local terms energy: -90.553448 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -213.284762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.284762 (E_RNA) where: Base-Base interactions energy: -128.439 where: short stacking energy: -63.029 Base-Backbone interact. energy: 1.129 local terms energy: -85.974465 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -155.380850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.380850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.380850 (E_RNA) where: Base-Base interactions energy: -85.918 where: short stacking energy: -53.853 Base-Backbone interact. energy: 1.864 local terms energy: -71.326999 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -123.725675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.725675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.725675 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -38.683 Base-Backbone interact. energy: -0.219 local terms energy: -72.757022 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -7.669 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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -385.513005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.513005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.513005 (E_RNA) where: Base-Base interactions energy: -265.967 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.590 local terms energy: -118.955298 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -33.667 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -379.182922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182922 (E_RNA) where: Base-Base interactions energy: -261.741 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.770 local terms energy: -116.671902 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -368.294593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.294593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.294593 (E_RNA) where: Base-Base interactions energy: -270.782 where: short stacking energy: -105.230 Base-Backbone interact. energy: 0.254 local terms energy: -97.767211 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -347.735202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.735202 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.710 local terms energy: -109.441207 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -17.274 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -336.512311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.512311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512311 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.324 local terms energy: -115.037787 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -319.897104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897104 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.176 local terms energy: -103.160263 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -235.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.747212 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -70.102 Base-Backbone interact. energy: 0.103 local terms energy: -93.723386 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -260.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.868921 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.253 local terms energy: -81.126267 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -143.709739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.709739 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -42.896 Base-Backbone interact. energy: -1.244 local terms energy: -71.405185 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -114.577002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.577002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.577002 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -52.807 Base-Backbone interact. energy: 1.795 local terms energy: -62.787562 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -393.510856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.510856 (E_RNA) where: Base-Base interactions energy: -280.365 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.413 local terms energy: -112.732711 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -382.315258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.315258 (E_RNA) where: Base-Base interactions energy: -265.937 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.167 local terms energy: -116.211362 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -360.733554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.733554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.733554 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.434 local terms energy: -108.464185 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -348.966389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.966389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966389 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.080 local terms energy: -116.683571 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.702 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -337.421724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421724 (E_RNA) where: Base-Base interactions energy: -229.515 where: short stacking energy: -102.751 Base-Backbone interact. energy: 0.608 local terms energy: -108.514825 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -10.606 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -315.979426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.979426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.979426 (E_RNA) where: Base-Base interactions energy: -215.367 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.236 local terms energy: -100.376844 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -226.581790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.581790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.581790 (E_RNA) where: Base-Base interactions energy: -149.297 where: short stacking energy: -67.648 Base-Backbone interact. energy: 5.222 local terms energy: -82.507144 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -293.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.555195 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.298 local terms energy: -100.900107 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -131.418217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.418217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.418217 (E_RNA) where: Base-Base interactions energy: -59.068 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.294 local terms energy: -72.056190 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: 1.270 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -111.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287497 (E_RNA) where: Base-Base interactions energy: -46.384 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.272 local terms energy: -64.631240 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: 2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -389.672516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.672516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.672516 (E_RNA) where: Base-Base interactions energy: -267.058 where: short stacking energy: -109.795 Base-Backbone interact. energy: -0.051 local terms energy: -122.563402 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -381.757452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.757452 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.337 local terms energy: -110.514432 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -362.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.892225 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.203 local terms energy: -108.033238 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -334.951843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951843 (E_RNA) where: Base-Base interactions energy: -226.244 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.890 local terms energy: -107.817523 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -314.822555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.822555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.822555 (E_RNA) where: Base-Base interactions energy: -208.392 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.274 local terms energy: -106.156883 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.015 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -328.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877964 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -98.002 Base-Backbone interact. energy: 0.210 local terms energy: -109.345142 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -309.867727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.867727 (E_RNA) where: Base-Base interactions energy: -205.359 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.116 local terms energy: -104.392079 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.324 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -208.114891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.114891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.114891 (E_RNA) where: Base-Base interactions energy: -129.929 where: short stacking energy: -68.512 Base-Backbone interact. energy: -0.194 local terms energy: -77.992413 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -126.103888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.103888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.103888 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -30.115 Base-Backbone interact. energy: 0.489 local terms energy: -77.760768 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -107.785522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785522 (E_RNA) where: Base-Base interactions energy: -44.167 where: short stacking energy: -31.695 Base-Backbone interact. energy: 2.159 local terms energy: -65.777986 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -379.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.506607 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.153 local terms energy: -118.202482 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -377.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529139 (E_RNA) where: Base-Base interactions energy: -262.610 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.216 local terms energy: -114.702528 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -30.106 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -357.487472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.487472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.487472 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.555 local terms energy: -98.539906 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -334.138674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138674 (E_RNA) where: Base-Base interactions energy: -223.154 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.340 local terms energy: -110.644820 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -316.964215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.964215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964215 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.132 local terms energy: -99.488350 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -316.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.709215 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.100 local terms energy: -98.302461 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -326.362153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362153 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -102.227 Base-Backbone interact. energy: 0.791 local terms energy: -98.889796 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -11.038 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -210.468492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.468492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468492 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.085 local terms energy: -83.131927 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.025 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -119.789196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.789196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.789196 (E_RNA) where: Base-Base interactions energy: -41.061 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.036 local terms energy: -78.692271 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -112.623851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.623851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.623851 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -34.256 Base-Backbone interact. energy: 0.666 local terms energy: -67.413965 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: 1.631 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -391.313109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313109 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.433 local terms energy: -124.675369 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -385.031841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.031841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.031841 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.197 local terms energy: -115.686074 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.345 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -342.266305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.266305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266305 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.684 local terms energy: -110.673194 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -351.340345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.340345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.340345 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.549 local terms energy: -107.843834 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -321.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.331418 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.046 local terms energy: -105.759590 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -25.538 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -319.985632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.985632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985632 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.621 local terms energy: -103.526675 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -322.480167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.480167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.480167 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.107 local terms energy: -97.568851 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -195.070464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.070464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.070464 (E_RNA) where: Base-Base interactions energy: -115.736 where: short stacking energy: -46.424 Base-Backbone interact. energy: 0.097 local terms energy: -79.431771 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 0.352 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -126.061760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.061760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.061760 (E_RNA) where: Base-Base interactions energy: -49.057 where: short stacking energy: -49.057 Base-Backbone interact. energy: -0.176 local terms energy: -76.829004 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -113.298425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.298425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.298425 (E_RNA) where: Base-Base interactions energy: -48.431 where: short stacking energy: -40.589 Base-Backbone interact. energy: 0.078 local terms energy: -64.944447 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -0.490 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -377.972349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.972349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.972349 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.650 local terms energy: -120.365914 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -27.383 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -384.732371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732371 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.447 local terms energy: -121.805560 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -344.390845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.390845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.390845 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -97.869 Base-Backbone interact. energy: 1.749 local terms energy: -114.706482 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -351.352180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.352180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.352180 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.230 local terms energy: -105.891974 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -18.430 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -332.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.892559 (E_RNA) where: Base-Base interactions energy: -221.368 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.223 local terms energy: -111.301995 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -320.994626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.994626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994626 (E_RNA) where: Base-Base interactions energy: -210.714 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.398 local terms energy: -109.882647 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.998 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: 409 Temperature: 1.200000 Total energy: -327.398639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398639 (E_RNA) where: Base-Base interactions energy: -229.117 where: short stacking energy: -102.459 Base-Backbone interact. energy: 0.241 local terms energy: -98.522157 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -163.426442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.426442 (E_RNA) where: Base-Base interactions energy: -96.130 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.249 local terms energy: -67.046875 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -139.405043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.405043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.405043 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -46.454 Base-Backbone interact. energy: 1.463 local terms energy: -79.303934 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -119.358683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.358683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.358683 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -49.408 Base-Backbone interact. energy: -0.043 local terms energy: -65.438450 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -5.245 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -384.933538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933538 (E_RNA) where: Base-Base interactions energy: -274.759 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.230 local terms energy: -109.944617 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -375.393305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393305 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.204 local terms energy: -118.450468 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -360.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477151 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -100.316 Base-Backbone interact. energy: -1.106 local terms energy: -106.447645 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -336.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678609 (E_RNA) where: Base-Base interactions energy: -234.165 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.038 local terms energy: -102.475684 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -11.236 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -323.135148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.135148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.135148 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -100.487 Base-Backbone interact. energy: 2.399 local terms energy: -108.971680 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -324.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.784815 (E_RNA) where: Base-Base interactions energy: -219.482 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.731 local terms energy: -104.571380 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -315.067068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067068 (E_RNA) where: Base-Base interactions energy: -213.958 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.414 local terms energy: -100.695081 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -25.144 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -147.405469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.405469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.405469 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.331 local terms energy: -85.278273 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -117.494223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.494223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.494223 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -42.091 Base-Backbone interact. energy: 1.212 local terms energy: -70.696249 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.222596 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -34.811 Base-Backbone interact. energy: 1.216 local terms energy: -64.160393 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: 7.052 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: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -390.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.623302 (E_RNA) where: Base-Base interactions energy: -271.758 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.162 local terms energy: -118.703751 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -374.922046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.922046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922046 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.234 local terms energy: -110.319714 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -358.403008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.403008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.403008 (E_RNA) where: Base-Base interactions energy: -247.740 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.453 local terms energy: -110.210359 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -351.034066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034066 (E_RNA) where: Base-Base interactions energy: -230.604 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.028 local terms energy: -120.401849 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -324.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.132389 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.193 local terms energy: -107.110030 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -328.291281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.291281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.291281 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.279 local terms energy: -111.509150 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -324.987037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.987037 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -92.298 Base-Backbone interact. energy: -0.240 local terms energy: -102.900331 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -176.430785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.430785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.430785 (E_RNA) where: Base-Base interactions energy: -102.252 where: short stacking energy: -66.602 Base-Backbone interact. energy: -0.223 local terms energy: -73.956310 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -10.590 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -122.666865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.666865 (E_RNA) where: Base-Base interactions energy: -55.574 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.174 local terms energy: -66.918989 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -139.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.269702 (E_RNA) where: Base-Base interactions energy: -64.442 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.557 local terms energy: -74.270655 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -4.780 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -378.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355296 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.258 local terms energy: -114.823615 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.118 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -386.595259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.595259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.595259 (E_RNA) where: Base-Base interactions energy: -270.780 where: short stacking energy: -113.522 Base-Backbone interact. energy: -0.142 local terms energy: -115.672868 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.783 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -348.944765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.944765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.944765 (E_RNA) where: Base-Base interactions energy: -232.533 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.053 local terms energy: -116.358411 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -357.229423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.229423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.229423 (E_RNA) where: Base-Base interactions energy: -258.470 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.222 local terms energy: -98.537985 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -323.589137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589137 (E_RNA) where: Base-Base interactions energy: -226.054 where: short stacking energy: -99.037 Base-Backbone interact. energy: -1.886 local terms energy: -95.649444 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -19.639 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -320.177736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.177736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177736 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.584 local terms energy: -98.344504 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -320.263184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.263184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.263184 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.356 local terms energy: -106.763990 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -196.351906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.351906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.351906 (E_RNA) where: Base-Base interactions energy: -112.542 where: short stacking energy: -65.081 Base-Backbone interact. energy: 1.257 local terms energy: -85.067557 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -6.698 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -156.525269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.525269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.525269 (E_RNA) where: Base-Base interactions energy: -88.553 where: short stacking energy: -43.269 Base-Backbone interact. energy: 0.879 local terms energy: -68.851631 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -0.983 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.937499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.937499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937499 (E_RNA) where: Base-Base interactions energy: -47.663 where: short stacking energy: -44.576 Base-Backbone interact. energy: 0.516 local terms energy: -76.790039 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -384.092295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092295 (E_RNA) where: Base-Base interactions energy: -267.318 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.730 local terms energy: -117.504092 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -385.614878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614878 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.628 local terms energy: -119.026309 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -351.813962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.813962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.813962 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -108.978 Base-Backbone interact. energy: 0.108 local terms energy: -119.472449 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -336.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.427091 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -102.744 Base-Backbone interact. energy: 1.282 local terms energy: -103.513800 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -9.322 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -336.899860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.899860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.899860 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.485 local terms energy: -108.215698 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.619 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: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -317.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938433 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -92.714 Base-Backbone interact. energy: -1.036 local terms energy: -101.016018 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -322.976677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.976677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.976677 (E_RNA) where: Base-Base interactions energy: -221.331 where: short stacking energy: -95.987 Base-Backbone interact. energy: 1.204 local terms energy: -102.849777 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -159.411896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.411896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.411896 (E_RNA) where: Base-Base interactions energy: -86.651 where: short stacking energy: -59.940 Base-Backbone interact. energy: 0.253 local terms energy: -73.013559 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -133.514770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.514770 (E_RNA) where: Base-Base interactions energy: -58.995 where: short stacking energy: -40.257 Base-Backbone interact. energy: 1.316 local terms energy: -75.835268 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -118.634179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.634179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.634179 (E_RNA) where: Base-Base interactions energy: -47.290 where: short stacking energy: -44.202 Base-Backbone interact. energy: -0.201 local terms energy: -71.144032 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -7.351 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -384.687618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687618 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.323 local terms energy: -122.542349 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -384.810456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810456 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.180 local terms energy: -119.366438 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -12.183 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: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -343.301932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.301932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301932 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.314 local terms energy: -112.737107 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -32.189 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: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -342.124678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.124678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.124678 (E_RNA) where: Base-Base interactions energy: -228.508 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.244 local terms energy: -113.372624 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -334.440824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.440824 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.045 local terms energy: -114.323444 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -340.848529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.848529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.848529 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.830 local terms energy: -88.344421 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -297.407281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.407281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407281 (E_RNA) where: Base-Base interactions energy: -203.457 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.230 local terms energy: -93.720156 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -161.279746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.279746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.279746 (E_RNA) where: Base-Base interactions energy: -88.976 where: short stacking energy: -58.839 Base-Backbone interact. energy: 0.258 local terms energy: -72.561877 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -2.474 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -131.586764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.586764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.586764 (E_RNA) where: Base-Base interactions energy: -60.651 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.145 local terms energy: -70.790198 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -105.785283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.785283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.785283 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -33.604 Base-Backbone interact. energy: -0.223 local terms energy: -63.834794 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -9.690 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -380.326328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.326328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.326328 (E_RNA) where: Base-Base interactions energy: -266.241 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.206 local terms energy: -113.879101 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -386.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.275666 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.610 local terms energy: -113.861227 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -28.312 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -343.645880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.645880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.645880 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.400 local terms energy: -113.703343 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -338.628578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.628578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628578 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.243 local terms energy: -110.855091 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -328.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263574 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.497 local terms energy: -95.576704 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.561 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: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -328.274457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.274457 (E_RNA) where: Base-Base interactions energy: -220.266 where: short stacking energy: -99.100 Base-Backbone interact. energy: -0.898 local terms energy: -107.110453 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -314.761821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.761821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761821 (E_RNA) where: Base-Base interactions energy: -232.289 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.981 local terms energy: -81.490975 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -207.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.663450 (E_RNA) where: Base-Base interactions energy: -121.406 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.392 local terms energy: -85.865599 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -10.502 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -118.848573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.848573 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -36.130 Base-Backbone interact. energy: -1.336 local terms energy: -64.111429 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -1.340 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -112.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.599630 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -27.428 Base-Backbone interact. energy: -0.244 local terms energy: -67.081272 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -392.108493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108493 (E_RNA) where: Base-Base interactions energy: -271.468 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.645 local terms energy: -119.995490 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -381.431092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.431092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431092 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.244 local terms energy: -117.542160 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -350.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.812665 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -109.268 Base-Backbone interact. energy: 1.021 local terms energy: -118.855596 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -32.078 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -343.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.008359 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -103.840 Base-Backbone interact. energy: 0.917 local terms energy: -110.738516 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -328.971505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.971505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.971505 (E_RNA) where: Base-Base interactions energy: -230.803 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.431 local terms energy: -97.737132 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -332.782043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.782043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.782043 (E_RNA) where: Base-Base interactions energy: -222.362 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.244 local terms energy: -110.176705 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -344.977979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.977979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.977979 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.480 local terms energy: -96.205085 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -23.341 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -158.083249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.083249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.083249 (E_RNA) where: Base-Base interactions energy: -91.517 where: short stacking energy: -46.571 Base-Backbone interact. energy: -0.701 local terms energy: -65.865198 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -151.244493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.244493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.244493 (E_RNA) where: Base-Base interactions energy: -77.841 where: short stacking energy: -47.495 Base-Backbone interact. energy: 1.469 local terms energy: -74.872469 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -106.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771641 (E_RNA) where: Base-Base interactions energy: -38.986 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.432 local terms energy: -67.353371 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: 1.405 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -380.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082562 (E_RNA) where: Base-Base interactions energy: -266.929 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.273 local terms energy: -112.880248 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.641 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -374.320320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.320320 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -105.748 Base-Backbone interact. energy: 0.282 local terms energy: -116.587196 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -355.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.796043 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.156 local terms energy: -118.365930 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -320.454314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.454314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.454314 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.271 local terms energy: -101.332070 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -330.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.525876 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.785 local terms energy: -105.610899 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -338.741661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.741661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.741661 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -84.876 Base-Backbone interact. energy: -0.901 local terms energy: -102.415734 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -323.281010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.281010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.281010 (E_RNA) where: Base-Base interactions energy: -213.633 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.377 local terms energy: -109.270648 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -19.705 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -167.054720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054720 (E_RNA) where: Base-Base interactions energy: -96.571 where: short stacking energy: -58.356 Base-Backbone interact. energy: 1.426 local terms energy: -71.910357 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -158.096870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.096870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.096870 (E_RNA) where: Base-Base interactions energy: -79.096 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.332 local terms energy: -78.669046 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -113.827440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.827440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.827440 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.191 local terms energy: -69.829423 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -380.477040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.477040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477040 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.173 local terms energy: -119.097547 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -378.129997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129997 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.207 local terms energy: -113.681537 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -352.366223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.366223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.366223 (E_RNA) where: Base-Base interactions energy: -238.849 where: short stacking energy: -110.836 Base-Backbone interact. energy: -2.000 local terms energy: -111.517472 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.946 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -322.904699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.904699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.904699 (E_RNA) where: Base-Base interactions energy: -211.961 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.492 local terms energy: -110.451384 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -26.164 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: 418 Temperature: 1.100000 Total energy: -336.149341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.149341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.149341 (E_RNA) where: Base-Base interactions energy: -229.213 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.925 local terms energy: -106.011815 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -323.052617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.052617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.052617 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.210 local terms energy: -108.702393 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -12.932 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: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -311.043417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.043417 (E_RNA) where: Base-Base interactions energy: -216.697 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.915 local terms energy: -93.430843 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -23.929 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: 418 Temperature: 1.250000 Total energy: -141.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.778146 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.287 local terms energy: -73.440970 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -4.346 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -130.785453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.785453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.785453 (E_RNA) where: Base-Base interactions energy: -58.949 where: short stacking energy: -36.622 Base-Backbone interact. energy: 0.481 local terms energy: -72.317597 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -14.311 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -143.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.188810 (E_RNA) where: Base-Base interactions energy: -76.473 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.110 local terms energy: -66.605492 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -387.223944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.223944 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -111.867 Base-Backbone interact. energy: -1.924 local terms energy: -119.193265 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.522 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -380.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.415496 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.327 local terms energy: -113.882214 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -360.489023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.489023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.489023 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -106.484 Base-Backbone interact. energy: 0.698 local terms energy: -118.273496 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -33.528 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -359.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.436292 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.203 local terms energy: -111.151745 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -325.411382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.411382 (E_RNA) where: Base-Base interactions energy: -215.891 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.252 local terms energy: -109.268603 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -319.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024970 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -83.694 Base-Backbone interact. energy: 0.343 local terms energy: -100.114576 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -321.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.533513 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.140 local terms energy: -115.204347 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -121.655579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.655579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.655579 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.471 local terms energy: -77.116395 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -139.712703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.712703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.712703 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -44.458 Base-Backbone interact. energy: 0.476 local terms energy: -76.466517 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -8.069 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -128.732607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.732607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.732607 (E_RNA) where: Base-Base interactions energy: -67.122 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.711 local terms energy: -60.899922 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 0.059 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: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -395.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.911197 (E_RNA) where: Base-Base interactions energy: -275.174 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.249 local terms energy: -120.487654 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.330 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -383.080884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.080884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.080884 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.898 local terms energy: -121.590907 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -28.960 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -358.104393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104393 (E_RNA) where: Base-Base interactions energy: -245.170 where: short stacking energy: -110.442 Base-Backbone interact. energy: -1.096 local terms energy: -111.838521 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -27.408 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -349.720808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.720808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.720808 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -102.544 Base-Backbone interact. energy: 1.934 local terms energy: -97.836936 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -326.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.472049 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.348 local terms energy: -102.051387 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.162 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: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -318.153507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.153507 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.059 local terms energy: -106.995131 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -305.289805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.289805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.289805 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.597 local terms energy: -97.064922 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -131.308031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.308031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.308031 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.262 local terms energy: -77.412483 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -11.551 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -112.515035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.515035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.515035 (E_RNA) where: Base-Base interactions energy: -45.062 where: short stacking energy: -41.836 Base-Backbone interact. energy: 0.918 local terms energy: -68.371409 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -3.918 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -109.036292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.036292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.036292 (E_RNA) where: Base-Base interactions energy: -35.942 where: short stacking energy: -29.424 Base-Backbone interact. energy: 0.737 local terms energy: -73.830614 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.179 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -384.046624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046624 (E_RNA) where: Base-Base interactions energy: -275.068 where: short stacking energy: -104.894 Base-Backbone interact. energy: -0.400 local terms energy: -108.578032 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -33.514 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -375.190213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.190213 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.108 local terms energy: -120.576919 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -21.277 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: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -351.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.110637 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.247 local terms energy: -111.546306 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -340.945924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.945924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.945924 (E_RNA) where: Base-Base interactions energy: -225.303 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.023 local terms energy: -115.619190 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -18.332 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -348.036748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.036748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.036748 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.085 local terms energy: -103.012074 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -323.553419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553419 (E_RNA) where: Base-Base interactions energy: -216.830 where: short stacking energy: -93.242 Base-Backbone interact. energy: -0.674 local terms energy: -106.048731 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -310.231619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.231619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.231619 (E_RNA) where: Base-Base interactions energy: -201.358 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.070 local terms energy: -108.803336 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -28.532 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -146.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134807 (E_RNA) where: Base-Base interactions energy: -66.185 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.192 local terms energy: -79.757597 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -152.040143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.040143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.040143 (E_RNA) where: Base-Base interactions energy: -76.867 where: short stacking energy: -38.078 Base-Backbone interact. energy: 1.910 local terms energy: -77.083267 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -3.258 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -118.211428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.211428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.211428 (E_RNA) where: Base-Base interactions energy: -52.420 where: short stacking energy: -25.716 Base-Backbone interact. energy: 2.440 local terms energy: -68.231259 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: 4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -379.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621802 (E_RNA) where: Base-Base interactions energy: -264.539 where: short stacking energy: -107.147 Base-Backbone interact. energy: 1.208 local terms energy: -116.290481 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -378.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004014 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.330 local terms energy: -113.673733 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -31.734 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -345.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.190683 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.312 local terms energy: -108.824494 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -337.252723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.252723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.252723 (E_RNA) where: Base-Base interactions energy: -231.019 where: short stacking energy: -105.610 Base-Backbone interact. energy: -1.036 local terms energy: -105.197629 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -314.347838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347838 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.545 local terms energy: -105.557585 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.298 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -329.370841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.370841 (E_RNA) where: Base-Base interactions energy: -230.966 where: short stacking energy: -89.658 Base-Backbone interact. energy: -0.501 local terms energy: -97.903633 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -21.715 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -311.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.772754 (E_RNA) where: Base-Base interactions energy: -206.417 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.098 local terms energy: -105.258001 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -133.433044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.433044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.433044 (E_RNA) where: Base-Base interactions energy: -60.011 where: short stacking energy: -51.524 Base-Backbone interact. energy: 1.246 local terms energy: -74.668486 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -5.605 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -217.102110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102110 (E_RNA) where: Base-Base interactions energy: -137.917 where: short stacking energy: -57.172 Base-Backbone interact. energy: 1.357 local terms energy: -80.541912 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -10.517 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -167.832456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.832456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.832456 (E_RNA) where: Base-Base interactions energy: -76.786 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.174 local terms energy: -90.872375 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.230406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.230406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.230406 (E_RNA) where: Base-Base interactions energy: -276.863 where: short stacking energy: -106.974 Base-Backbone interact. energy: -0.209 local terms energy: -116.158903 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -374.675558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.675558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.675558 (E_RNA) where: Base-Base interactions energy: -264.617 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.638 local terms energy: -109.419753 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -347.915889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.915889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915889 (E_RNA) where: Base-Base interactions energy: -233.578 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.122 local terms energy: -114.216343 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -332.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.460626 (E_RNA) where: Base-Base interactions energy: -237.028 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.118 local terms energy: -95.314516 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -304.264214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.264214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.264214 (E_RNA) where: Base-Base interactions energy: -215.305 where: short stacking energy: -94.486 Base-Backbone interact. energy: -1.058 local terms energy: -87.901558 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -313.762577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.762577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.762577 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -93.889 Base-Backbone interact. energy: 1.166 local terms energy: -98.808671 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -337.793524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.793524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.793524 (E_RNA) where: Base-Base interactions energy: -235.977 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.350 local terms energy: -101.466224 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -240.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.417678 (E_RNA) where: Base-Base interactions energy: -161.444 where: short stacking energy: -64.767 Base-Backbone interact. energy: 1.852 local terms energy: -80.825522 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -124.668160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.668160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.668160 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.596 local terms energy: -64.754012 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -0.214 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -122.335283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.335283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.335283 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -39.907 Base-Backbone interact. energy: -0.314 local terms energy: -68.811517 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -5.007 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -387.507367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.507367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.507367 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.880 local terms energy: -117.478563 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -377.181781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.181781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.181781 (E_RNA) where: Base-Base interactions energy: -258.128 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.377 local terms energy: -118.675984 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -343.845917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845917 (E_RNA) where: Base-Base interactions energy: -227.351 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.003 local terms energy: -116.492381 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -342.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.469173 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -107.934 Base-Backbone interact. energy: -0.161 local terms energy: -115.277915 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -31.034 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -325.942068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.942068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942068 (E_RNA) where: Base-Base interactions energy: -218.109 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.195 local terms energy: -107.637391 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -310.005801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.005801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.005801 (E_RNA) where: Base-Base interactions energy: -211.194 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.020 local terms energy: -98.792317 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -334.422473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.422473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.422473 (E_RNA) where: Base-Base interactions energy: -237.356 where: short stacking energy: -83.475 Base-Backbone interact. energy: 5.571 local terms energy: -102.638176 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -17.963 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -231.606926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.606926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606926 (E_RNA) where: Base-Base interactions energy: -158.514 where: short stacking energy: -76.455 Base-Backbone interact. energy: -0.640 local terms energy: -72.452891 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -1.774 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -129.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.684065 (E_RNA) where: Base-Base interactions energy: -58.860 where: short stacking energy: -56.785 Base-Backbone interact. energy: 1.372 local terms energy: -72.196465 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -126.854941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.854941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.854941 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.193 local terms energy: -55.957825 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -389.857787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.857787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.857787 (E_RNA) where: Base-Base interactions energy: -270.270 where: short stacking energy: -106.921 Base-Backbone interact. energy: -0.908 local terms energy: -118.680116 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -29.500 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -375.852519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852519 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.090 local terms energy: -110.616092 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -336.039393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.039393 (E_RNA) where: Base-Base interactions energy: -227.605 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.677 local terms energy: -109.111769 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -342.489229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.489229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.489229 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -98.842 Base-Backbone interact. energy: -1.162 local terms energy: -108.551887 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -19.093 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: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -338.902395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.902395 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.641 local terms energy: -109.386050 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -343.817353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.817353 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -98.997 Base-Backbone interact. energy: -0.286 local terms energy: -106.208985 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -302.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.007830 (E_RNA) where: Base-Base interactions energy: -214.009 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.828 local terms energy: -87.170712 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -23.491 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -219.505157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.505157 (E_RNA) where: Base-Base interactions energy: -138.856 where: short stacking energy: -60.333 Base-Backbone interact. energy: 0.246 local terms energy: -80.894440 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -14.207 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -136.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.340659 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.358 local terms energy: -69.227819 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -122.223672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.223672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.223672 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.471 local terms energy: -71.440858 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: 1.815 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -377.711082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.711082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.711082 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -107.933 Base-Backbone interact. energy: 0.246 local terms energy: -106.779822 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -373.933447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933447 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.519 local terms energy: -116.753378 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -337.815429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.815429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.815429 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.471 local terms energy: -105.863105 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -338.867821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.867821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.867821 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.624 local terms energy: -108.812177 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -347.221965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.221965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.221965 (E_RNA) where: Base-Base interactions energy: -240.595 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.716 local terms energy: -105.911133 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -312.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.734138 (E_RNA) where: Base-Base interactions energy: -213.478 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.269 local terms energy: -98.986881 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -308.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.747808 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.077 local terms energy: -100.258988 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -197.083337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.083337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.083337 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.626 local terms energy: -73.043941 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -10.169 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -129.779529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.779529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.779529 (E_RNA) where: Base-Base interactions energy: -56.925 where: short stacking energy: -49.078 Base-Backbone interact. energy: -0.157 local terms energy: -72.697241 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -110.482022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.482022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.482022 (E_RNA) where: Base-Base interactions energy: -38.984 where: short stacking energy: -38.576 Base-Backbone interact. energy: 1.584 local terms energy: -73.082902 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -368.965795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965795 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -93.459 Base-Backbone interact. energy: -0.334 local terms energy: -120.973972 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -16.790 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -386.209295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.209295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209295 (E_RNA) where: Base-Base interactions energy: -273.805 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.500 local terms energy: -111.904619 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -341.780758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780758 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -102.173 Base-Backbone interact. energy: -0.450 local terms energy: -107.604854 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.229 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -344.225241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225241 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -95.995 Base-Backbone interact. energy: 0.227 local terms energy: -98.360280 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -21.747 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -332.320940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.320940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.320940 (E_RNA) where: Base-Base interactions energy: -226.067 where: short stacking energy: -100.763 Base-Backbone interact. energy: -0.327 local terms energy: -105.927301 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -316.992792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.992792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.992792 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.108 local terms energy: -90.816592 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -306.233525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.233525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.233525 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -89.225 Base-Backbone interact. energy: 0.064 local terms energy: -98.792272 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -16.815 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -212.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.900572 (E_RNA) where: Base-Base interactions energy: -133.550 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.197 local terms energy: -79.153193 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -136.024018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.024018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.024018 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -45.496 Base-Backbone interact. energy: 0.467 local terms energy: -68.706473 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -122.850136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.850136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.850136 (E_RNA) where: Base-Base interactions energy: -67.120 where: short stacking energy: -37.167 Base-Backbone interact. energy: -0.761 local terms energy: -54.969149 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -374.973826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973826 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -105.444 Base-Backbone interact. energy: -1.020 local terms energy: -111.322791 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.506 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -373.036207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.036207 (E_RNA) where: Base-Base interactions energy: -264.659 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.278 local terms energy: -108.099076 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -368.128033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128033 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.414 local terms energy: -102.448025 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.561 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -331.908461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908461 (E_RNA) where: Base-Base interactions energy: -225.791 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.029 local terms energy: -106.088830 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -334.184733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.184733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.184733 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.031 local terms energy: -114.065762 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -12.898 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: 428 Temperature: 1.150000 Total energy: -318.259594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.259594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.259594 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.094 local terms energy: -95.961319 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -24.079 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -321.638914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.638914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.638914 (E_RNA) where: Base-Base interactions energy: -221.298 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.070 local terms energy: -100.270207 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -24.806 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -200.659153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.659153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.659153 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.248 local terms energy: -85.531869 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -12.459 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -174.403938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.403938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.403938 (E_RNA) where: Base-Base interactions energy: -102.581 where: short stacking energy: -61.431 Base-Backbone interact. energy: -1.139 local terms energy: -70.684044 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -6.096 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: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -115.073716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.073716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.073716 (E_RNA) where: Base-Base interactions energy: -53.370 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.336 local terms energy: -61.367539 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -389.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125928 (E_RNA) where: Base-Base interactions energy: -273.366 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.328 local terms energy: -115.431796 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -370.235359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.235359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.235359 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -102.749 Base-Backbone interact. energy: -1.399 local terms energy: -110.258237 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -17.460 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -367.832294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.832294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.832294 (E_RNA) where: Base-Base interactions energy: -254.732 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.461 local terms energy: -112.639640 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -337.885515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.885515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.885515 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.044 local terms energy: -112.178805 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.572 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -323.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.909855 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -93.817 Base-Backbone interact. energy: 0.166 local terms energy: -102.781870 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.465 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -325.273128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.273128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.273128 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -100.189 Base-Backbone interact. energy: -0.508 local terms energy: -100.250199 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -8.256 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -325.949654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.949654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.949654 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.133 local terms energy: -106.420409 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -212.550738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.550738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.550738 (E_RNA) where: Base-Base interactions energy: -125.780 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.438 local terms energy: -86.333445 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -12.389 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -166.082218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.082218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.082218 (E_RNA) where: Base-Base interactions energy: -96.862 where: short stacking energy: -57.316 Base-Backbone interact. energy: -0.410 local terms energy: -68.810266 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -120.868664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.868664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.868664 (E_RNA) where: Base-Base interactions energy: -50.528 where: short stacking energy: -38.723 Base-Backbone interact. energy: -0.610 local terms energy: -69.730471 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -388.385938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385938 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.237 local terms energy: -120.415743 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -372.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937256 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.299 local terms energy: -113.502574 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -345.134157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.134157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.134157 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.059 local terms energy: -111.225008 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -33.295 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -366.919054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919054 (E_RNA) where: Base-Base interactions energy: -257.585 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.219 local terms energy: -109.115115 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -330.050029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.050029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050029 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.865 local terms energy: -103.272285 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -306.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.901693 (E_RNA) where: Base-Base interactions energy: -215.055 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.354 local terms energy: -91.493301 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -227.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.061873 (E_RNA) where: Base-Base interactions energy: -141.589 where: short stacking energy: -63.562 Base-Backbone interact. energy: 0.449 local terms energy: -85.922418 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -17.451 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -299.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.066466 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -82.934 Base-Backbone interact. energy: -0.103 local terms energy: -98.511704 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -132.640189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.640189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.640189 (E_RNA) where: Base-Base interactions energy: -71.467 where: short stacking energy: -45.794 Base-Backbone interact. energy: -0.187 local terms energy: -60.985836 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -117.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.441532 (E_RNA) where: Base-Base interactions energy: -48.946 where: short stacking energy: -31.263 Base-Backbone interact. energy: -0.779 local terms energy: -67.716471 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 1.667 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -391.759217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759217 (E_RNA) where: Base-Base interactions energy: -273.307 where: short stacking energy: -105.656 Base-Backbone interact. energy: -0.541 local terms energy: -117.911316 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -372.602422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.602422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.602422 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.194 local terms energy: -109.057231 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -340.628075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.628075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.628075 (E_RNA) where: Base-Base interactions energy: -226.883 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.807 local terms energy: -112.937984 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -380.709047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709047 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.106 local terms energy: -122.108219 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.987 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -329.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834252 (E_RNA) where: Base-Base interactions energy: -224.969 where: short stacking energy: -105.097 Base-Backbone interact. energy: -0.533 local terms energy: -104.332305 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -317.470811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.470811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470811 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.207 local terms energy: -98.701070 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -246.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.931488 (E_RNA) where: Base-Base interactions energy: -172.224 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.090 local terms energy: -74.617247 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -263.898613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.898613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898613 (E_RNA) where: Base-Base interactions energy: -184.134 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.098 local terms energy: -79.666972 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -13.122 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -128.956372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.956372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.956372 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -43.307 Base-Backbone interact. energy: -0.417 local terms energy: -85.232454 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -9.392 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.671069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.671069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.671069 (E_RNA) where: Base-Base interactions energy: -38.033 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.285 local terms energy: -72.352227 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -2.637 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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -385.598138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.598138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.598138 (E_RNA) where: Base-Base interactions energy: -269.421 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.431 local terms energy: -115.745669 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -32.038 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -376.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115756 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -99.210 Base-Backbone interact. energy: 0.373 local terms energy: -114.269069 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -381.029793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.029793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029793 (E_RNA) where: Base-Base interactions energy: -268.037 where: short stacking energy: -108.230 Base-Backbone interact. energy: 1.032 local terms energy: -114.024584 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -349.836206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.836206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836206 (E_RNA) where: Base-Base interactions energy: -230.094 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.136 local terms energy: -119.606703 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -328.552814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552814 (E_RNA) where: Base-Base interactions energy: -218.613 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.341 local terms energy: -109.599433 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -329.271710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.271710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.271710 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -93.820 Base-Backbone interact. energy: 0.500 local terms energy: -107.949293 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -266.990747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.990747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.990747 (E_RNA) where: Base-Base interactions energy: -163.895 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.949 local terms energy: -102.147608 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -22.718 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: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -249.072409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.072409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.072409 (E_RNA) where: Base-Base interactions energy: -160.793 where: short stacking energy: -70.814 Base-Backbone interact. energy: 0.058 local terms energy: -88.337738 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -162.279911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.279911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.279911 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -48.335 Base-Backbone interact. energy: -0.439 local terms energy: -69.581060 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -111.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.124770 (E_RNA) where: Base-Base interactions energy: -38.863 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.421 local terms energy: -71.840854 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -4.243 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -389.945047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.945047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945047 (E_RNA) where: Base-Base interactions energy: -273.791 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.709 local terms energy: -115.444645 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.317 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: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -382.350368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350368 (E_RNA) where: Base-Base interactions energy: -266.001 where: short stacking energy: -104.981 Base-Backbone interact. energy: 0.698 local terms energy: -117.047419 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -359.385333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.385333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.385333 (E_RNA) where: Base-Base interactions energy: -244.092 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.238 local terms energy: -115.055530 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -326.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848964 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.168 local terms energy: -114.621601 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -328.698877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.698877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.698877 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -100.250 Base-Backbone interact. energy: -2.075 local terms energy: -102.541379 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -13.216 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -264.475223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475223 (E_RNA) where: Base-Base interactions energy: -168.828 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.057 local terms energy: -95.590532 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -312.923338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.923338 (E_RNA) where: Base-Base interactions energy: -207.242 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.301 local terms energy: -105.380323 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -221.258227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.258227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.258227 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -66.920 Base-Backbone interact. energy: 0.662 local terms energy: -77.805833 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -159.629589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.629589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.629589 (E_RNA) where: Base-Base interactions energy: -91.315 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.285 local terms energy: -68.029779 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -1.019 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -132.794596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794596 (E_RNA) where: Base-Base interactions energy: -52.550 where: short stacking energy: -46.443 Base-Backbone interact. energy: -0.326 local terms energy: -79.918550 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -388.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374561 (E_RNA) where: Base-Base interactions energy: -271.954 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.271 local terms energy: -116.149523 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -27.628 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -393.163760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.163760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163760 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.846 local terms energy: -123.682580 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -31.210 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -364.015590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.015590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015590 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.345 local terms energy: -111.803008 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -327.652847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.652847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.652847 (E_RNA) where: Base-Base interactions energy: -215.390 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.713 local terms energy: -111.549204 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.056 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -331.540740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.540740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.540740 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.663 local terms energy: -114.440441 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -270.521762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.521762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.521762 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -83.160 Base-Backbone interact. energy: -1.080 local terms energy: -109.869900 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -23.278 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -312.140745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140745 (E_RNA) where: Base-Base interactions energy: -218.186 where: short stacking energy: -92.810 Base-Backbone interact. energy: 1.251 local terms energy: -95.205837 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -22.630 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -216.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812957 (E_RNA) where: Base-Base interactions energy: -120.774 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.181 local terms energy: -95.858559 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -128.419568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.419568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.419568 (E_RNA) where: Base-Base interactions energy: -57.040 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.431 local terms energy: -70.948357 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -110.223566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.223566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.223566 (E_RNA) where: Base-Base interactions energy: -45.420 where: short stacking energy: -44.578 Base-Backbone interact. energy: -1.004 local terms energy: -63.799490 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: 0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -388.127115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.127115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.127115 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -108.486 Base-Backbone interact. energy: -0.132 local terms energy: -111.230710 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -380.336359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.336359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.336359 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -106.452 Base-Backbone interact. energy: 1.222 local terms energy: -120.564584 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -364.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709923 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -104.789 Base-Backbone interact. energy: -0.382 local terms energy: -113.715355 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.394 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: 435 Temperature: 1.050000 Total energy: -340.246794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.246794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.246794 (E_RNA) where: Base-Base interactions energy: -237.808 where: short stacking energy: -98.765 Base-Backbone interact. energy: 2.190 local terms energy: -104.628814 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -335.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.027986 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -94.720 Base-Backbone interact. energy: 0.474 local terms energy: -105.803009 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -320.308957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.308957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.308957 (E_RNA) where: Base-Base interactions energy: -219.583 where: short stacking energy: -101.243 Base-Backbone interact. energy: -1.056 local terms energy: -99.669736 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.288 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -256.304952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.304952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.304952 (E_RNA) where: Base-Base interactions energy: -176.589 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.063 local terms energy: -79.653663 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -222.391734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.391734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.391734 (E_RNA) where: Base-Base interactions energy: -133.364 where: short stacking energy: -61.728 Base-Backbone interact. energy: -0.905 local terms energy: -88.122740 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -149.914709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.914709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.914709 (E_RNA) where: Base-Base interactions energy: -71.112 where: short stacking energy: -37.397 Base-Backbone interact. energy: -2.240 local terms energy: -76.562647 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.740 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -125.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.389250 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -43.311 Base-Backbone interact. energy: 3.464 local terms energy: -85.641582 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -383.796035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.796035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.796035 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.428 local terms energy: -115.652808 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.865 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -380.955681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.955681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.955681 (E_RNA) where: Base-Base interactions energy: -274.291 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.311 local terms energy: -106.354136 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -357.395560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395560 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -95.410 Base-Backbone interact. energy: 0.634 local terms energy: -105.136942 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -9.893 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -331.125194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.125194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.125194 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.041 local terms energy: -102.028219 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -330.089628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.089628 (E_RNA) where: Base-Base interactions energy: -225.635 where: short stacking energy: -93.281 Base-Backbone interact. energy: 1.277 local terms energy: -105.731582 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -314.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255390 (E_RNA) where: Base-Base interactions energy: -222.969 where: short stacking energy: -92.942 Base-Backbone interact. energy: -0.326 local terms energy: -90.959836 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -263.763697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.763697 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.324 local terms energy: -95.215470 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -22.460 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -210.957508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.957508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.957508 (E_RNA) where: Base-Base interactions energy: -128.620 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.146 local terms energy: -82.191396 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -14.151 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -137.177382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.177382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.177382 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.694 local terms energy: -63.818426 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: 4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -129.821490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821490 (E_RNA) where: Base-Base interactions energy: -58.446 where: short stacking energy: -42.554 Base-Backbone interact. energy: -0.530 local terms energy: -70.845026 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -377.826249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.826249 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.281 local terms energy: -121.498682 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -27.038 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.507957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.507957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.507957 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -110.444 Base-Backbone interact. energy: -0.725 local terms energy: -117.569894 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -368.336057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336057 (E_RNA) where: Base-Base interactions energy: -258.385 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.955 local terms energy: -108.995673 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -352.180297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.180297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.180297 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.013 local terms energy: -119.200365 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -32.323 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: 437 Temperature: 1.100000 Total energy: -321.149176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149176 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -87.762 Base-Backbone interact. energy: -1.261 local terms energy: -101.941067 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -12.534 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -270.030941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.030941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.030941 (E_RNA) where: Base-Base interactions energy: -163.837 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.011 local terms energy: -106.183677 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -22.580 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: 437 Temperature: 1.200000 Total energy: -316.310462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.310462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310462 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.763 local terms energy: -96.800199 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -10.861 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -192.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.849543 (E_RNA) where: Base-Base interactions energy: -106.283 where: short stacking energy: -47.273 Base-Backbone interact. energy: -0.250 local terms energy: -86.316450 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -124.096238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.096238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.096238 (E_RNA) where: Base-Base interactions energy: -51.899 where: short stacking energy: -50.086 Base-Backbone interact. energy: 0.747 local terms energy: -72.944196 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -112.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.588881 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.208 local terms energy: -70.033747 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -392.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493554 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.116 local terms energy: -119.898626 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -380.694451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694451 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.262 local terms energy: -115.346093 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -354.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.823903 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.587 local terms energy: -118.845209 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -34.401 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -357.134576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.134576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.134576 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -98.546 Base-Backbone interact. energy: -0.270 local terms energy: -106.103193 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -276.319355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.319355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.319355 (E_RNA) where: Base-Base interactions energy: -176.042 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.168 local terms energy: -100.109374 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -320.272019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.272019 (E_RNA) where: Base-Base interactions energy: -215.732 where: short stacking energy: -76.615 Base-Backbone interact. energy: 0.162 local terms energy: -104.702402 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.750 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -314.385048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385048 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -83.750 Base-Backbone interact. energy: -0.009 local terms energy: -105.873052 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -175.399091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.399091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.399091 (E_RNA) where: Base-Base interactions energy: -105.535 where: short stacking energy: -47.372 Base-Backbone interact. energy: 0.950 local terms energy: -70.813941 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -2.203 tors. eta vs tors. theta energy: -7.422 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -121.011595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.011595 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.172 local terms energy: -76.277790 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -5.917 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: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -139.626563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.626563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626563 (E_RNA) where: Base-Base interactions energy: -70.540 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.684 local terms energy: -68.402913 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: 1.019 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -384.313476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.313476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313476 (E_RNA) where: Base-Base interactions energy: -271.687 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.283 local terms energy: -112.343336 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -378.762980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.762980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.762980 (E_RNA) where: Base-Base interactions energy: -265.367 where: short stacking energy: -110.505 Base-Backbone interact. energy: 0.186 local terms energy: -113.582575 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -350.710882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710882 (E_RNA) where: Base-Base interactions energy: -237.166 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.611 local terms energy: -112.933606 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -366.792451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.792451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.792451 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -102.236 Base-Backbone interact. energy: 0.767 local terms energy: -114.059067 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -284.583084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.583084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.583084 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -97.308 Base-Backbone interact. energy: -0.168 local terms energy: -97.642264 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -315.358760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358760 (E_RNA) where: Base-Base interactions energy: -216.489 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.944 local terms energy: -97.926016 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -300.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.347468 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.916 local terms energy: -92.074245 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -156.482792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.482792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.482792 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.569 local terms energy: -75.373033 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -141.032071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.032071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.032071 (E_RNA) where: Base-Base interactions energy: -71.983 where: short stacking energy: -34.901 Base-Backbone interact. energy: 1.343 local terms energy: -70.391670 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -173.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.721375 (E_RNA) where: Base-Base interactions energy: -95.777 where: short stacking energy: -55.788 Base-Backbone interact. energy: 0.941 local terms energy: -78.885844 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -385.074945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.074945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074945 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -112.719 Base-Backbone interact. energy: -0.192 local terms energy: -117.889813 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -18.897 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -375.032531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.032531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.032531 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.208 local terms energy: -117.216345 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -339.063316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.063316 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -91.591 Base-Backbone interact. energy: 0.572 local terms energy: -113.071556 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -356.829384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.829384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.829384 (E_RNA) where: Base-Base interactions energy: -255.533 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.332 local terms energy: -100.963464 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -325.030650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.030650 (E_RNA) where: Base-Base interactions energy: -227.702 where: short stacking energy: -100.949 Base-Backbone interact. energy: 1.268 local terms energy: -98.597002 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -270.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.895208 (E_RNA) where: Base-Base interactions energy: -172.477 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.184 local terms energy: -98.233769 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -314.337996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.337996 (E_RNA) where: Base-Base interactions energy: -219.201 where: short stacking energy: -83.205 Base-Backbone interact. energy: -1.089 local terms energy: -94.047952 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -19.993 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -116.285224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.285224 (E_RNA) where: Base-Base interactions energy: -52.409 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.415 local terms energy: -63.461374 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -188.080952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.080952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.080952 (E_RNA) where: Base-Base interactions energy: -113.278 where: short stacking energy: -59.651 Base-Backbone interact. energy: 1.262 local terms energy: -76.064709 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -4.495 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -163.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.373286 (E_RNA) where: Base-Base interactions energy: -88.527 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.046 local terms energy: -74.800061 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -390.870354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870354 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.489 local terms energy: -120.463363 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -387.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.372189 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.844 local terms energy: -119.917598 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.520 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -339.523427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.523427 (E_RNA) where: Base-Base interactions energy: -234.081 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.442 local terms energy: -105.000407 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -368.511116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.511116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.511116 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.767 local terms energy: -109.964319 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -320.129372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.129372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.129372 (E_RNA) where: Base-Base interactions energy: -218.299 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.221 local terms energy: -101.609081 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -327.741407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.741407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.741407 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.466 local terms energy: -96.695130 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -251.268148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.268148 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.190 local terms energy: -96.365863 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.165 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -176.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.729216 (E_RNA) where: Base-Base interactions energy: -96.847 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.189 local terms energy: -79.693694 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -114.947320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.947320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.947320 (E_RNA) where: Base-Base interactions energy: -43.674 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.449 local terms energy: -70.824104 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -116.664957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.664957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.664957 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.136 local terms energy: -76.300423 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -388.845035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.845035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.845035 (E_RNA) where: Base-Base interactions energy: -263.166 where: short stacking energy: -104.531 Base-Backbone interact. energy: 0.110 local terms energy: -125.789358 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -382.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.246262 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.513 local terms energy: -119.164710 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -364.394141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.394141 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.253 local terms energy: -102.585668 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -26.118 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -339.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.453441 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -92.429 Base-Backbone interact. energy: 1.465 local terms energy: -112.471480 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.159 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -327.278012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.278012 (E_RNA) where: Base-Base interactions energy: -211.807 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.053 local terms energy: -115.417808 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -16.102 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -308.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321961 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.877 local terms energy: -90.358828 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -252.227945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.227945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.227945 (E_RNA) where: Base-Base interactions energy: -159.771 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.276 local terms energy: -92.180169 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.211 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: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -189.038692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.038692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038692 (E_RNA) where: Base-Base interactions energy: -110.630 where: short stacking energy: -71.688 Base-Backbone interact. energy: 1.125 local terms energy: -79.533094 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -10.027 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -115.276594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.276594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.276594 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -28.218 Base-Backbone interact. energy: 1.958 local terms energy: -62.307587 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -115.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.766340 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.555 local terms energy: -69.634181 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -15.916 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -378.931149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.931149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.931149 (E_RNA) where: Base-Base interactions energy: -265.784 where: short stacking energy: -108.456 Base-Backbone interact. energy: 0.005 local terms energy: -113.152168 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.052 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -368.967889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.967889 (E_RNA) where: Base-Base interactions energy: -255.839 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.854 local terms energy: -112.274179 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -379.444174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.444174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444174 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.382 local terms energy: -121.827972 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -332.172483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.172483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.172483 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.228 local terms energy: -110.519225 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -335.065567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065567 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.038 local terms energy: -107.535800 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -270.481718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.481718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.481718 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -81.953 Base-Backbone interact. energy: 0.218 local terms energy: -91.568566 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -308.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.934674 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.114 local terms energy: -105.072384 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.820 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -125.042035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.042035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.042035 (E_RNA) where: Base-Base interactions energy: -59.993 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.831 local terms energy: -64.217718 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -179.214705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.214705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.214705 (E_RNA) where: Base-Base interactions energy: -95.165 where: short stacking energy: -53.070 Base-Backbone interact. energy: -0.537 local terms energy: -83.512771 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -115.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.827299 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.254 local terms energy: -83.359810 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -371.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.336536 (E_RNA) where: Base-Base interactions energy: -254.292 where: short stacking energy: -94.336 Base-Backbone interact. energy: -0.467 local terms energy: -116.578006 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -370.835162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.835162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.835162 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.147 local terms energy: -115.637598 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.113 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -373.931981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.931981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931981 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -104.787 Base-Backbone interact. energy: 0.953 local terms energy: -112.166611 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -324.909070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.909070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.909070 (E_RNA) where: Base-Base interactions energy: -224.856 where: short stacking energy: -96.035 Base-Backbone interact. energy: -0.289 local terms energy: -99.764911 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -327.246282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.246282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.246282 (E_RNA) where: Base-Base interactions energy: -214.433 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.085 local terms energy: -112.728009 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -256.796720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.796720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796720 (E_RNA) where: Base-Base interactions energy: -167.991 where: short stacking energy: -79.490 Base-Backbone interact. energy: -0.240 local terms energy: -88.566120 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -16.277 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: 444 Temperature: 1.200000 Total energy: -312.244259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244259 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.142 local terms energy: -95.457300 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -15.678 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -129.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.287319 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -44.274 Base-Backbone interact. energy: -1.519 local terms energy: -75.910597 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -158.588741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.588741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.588741 (E_RNA) where: Base-Base interactions energy: -90.448 where: short stacking energy: -48.818 Base-Backbone interact. energy: 0.626 local terms energy: -68.766699 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -122.701628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.701628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.701628 (E_RNA) where: Base-Base interactions energy: -56.369 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.142 local terms energy: -66.190214 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 6.402 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: 445 Temperature: 0.900000 Total energy: -372.654078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.654078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.654078 (E_RNA) where: Base-Base interactions energy: -262.026 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.300 local terms energy: -110.327606 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -385.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853057 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.187 local terms energy: -120.205391 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -13.156 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -369.465552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.465552 (E_RNA) where: Base-Base interactions energy: -262.269 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.813 local terms energy: -106.384299 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.163 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -325.477102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.477102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.477102 (E_RNA) where: Base-Base interactions energy: -212.926 where: short stacking energy: -89.183 Base-Backbone interact. energy: 0.001 local terms energy: -112.553020 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -321.946015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.946015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.946015 (E_RNA) where: Base-Base interactions energy: -217.930 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.876 local terms energy: -103.140707 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -309.957526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.957526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.957526 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.253 local terms energy: -101.871277 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -261.806816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.806816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.806816 (E_RNA) where: Base-Base interactions energy: -165.529 where: short stacking energy: -74.767 Base-Backbone interact. energy: -0.830 local terms energy: -95.447941 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -234.185876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.185876 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.112 local terms energy: -73.322089 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -13.162 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: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -120.859788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.859788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.859788 (E_RNA) where: Base-Base interactions energy: -49.441 where: short stacking energy: -49.441 Base-Backbone interact. energy: -0.326 local terms energy: -71.092762 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -129.688740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.688740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.688740 (E_RNA) where: Base-Base interactions energy: -59.132 where: short stacking energy: -30.057 Base-Backbone interact. energy: 1.675 local terms energy: -72.231620 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -384.624246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.624246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.624246 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.226 local terms energy: -116.662364 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -366.377767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.377767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.377767 (E_RNA) where: Base-Base interactions energy: -253.105 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.615 local terms energy: -112.657763 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -335.485373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.485373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.485373 (E_RNA) where: Base-Base interactions energy: -228.369 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.313 local terms energy: -106.802914 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -356.546314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.546314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.546314 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.361 local terms energy: -99.872490 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -332.491307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.491307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.491307 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.079 local terms energy: -97.953322 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -10.900 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: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -322.297684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.297684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297684 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -100.723 Base-Backbone interact. energy: -1.261 local terms energy: -92.700898 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -298.048993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.048993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.048993 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.175 local terms energy: -96.547919 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -246.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150410 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.517 local terms energy: -85.452197 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -127.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.417832 (E_RNA) where: Base-Base interactions energy: -50.410 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.164 local terms energy: -76.843844 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -11.351 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -120.042329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.042329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.042329 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -30.532 Base-Backbone interact. energy: -0.387 local terms energy: -73.512517 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 2.590 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -388.362662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.362662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.362662 (E_RNA) where: Base-Base interactions energy: -270.457 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.050 local terms energy: -117.855832 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.988 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -374.182713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.182713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.182713 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.180 local terms energy: -110.204765 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.198 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -331.060511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060511 (E_RNA) where: Base-Base interactions energy: -226.257 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.099 local terms energy: -104.704796 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -356.816673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.816673 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.708 local terms energy: -107.510864 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -309.362037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.362037 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.183 local terms energy: -99.738713 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -321.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291298 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.789 local terms energy: -102.012498 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -316.480227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.480227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480227 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -89.471 Base-Backbone interact. energy: 0.158 local terms energy: -97.118733 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -19.775 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -246.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.060664 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.163 local terms energy: -87.062969 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -130.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.831272 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -33.904 Base-Backbone interact. energy: 1.573 local terms energy: -82.771648 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -131.407236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.407236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.407236 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.642 local terms energy: -66.320602 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -391.466533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.466533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.466533 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -108.081 Base-Backbone interact. energy: -0.585 local terms energy: -110.159608 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -374.793188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.793188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.793188 (E_RNA) where: Base-Base interactions energy: -251.124 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.896 local terms energy: -122.773662 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -26.715 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -362.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.110138 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.456 local terms energy: -117.580802 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.126 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -337.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.433361 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.765 local terms energy: -115.353244 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -324.876099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876099 (E_RNA) where: Base-Base interactions energy: -218.350 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.225 local terms energy: -106.300820 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -305.209995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.209995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.209995 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.498 local terms energy: -97.440845 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -319.021704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.021704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.021704 (E_RNA) where: Base-Base interactions energy: -218.367 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.133 local terms energy: -100.522073 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -246.766288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.766288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.766288 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.359 local terms energy: -98.698737 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -123.476477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.476477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.476477 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.188 local terms energy: -68.583410 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: 0.450 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: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -110.403595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.403595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.403595 (E_RNA) where: Base-Base interactions energy: -40.289 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.154 local terms energy: -69.959929 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -387.555201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555201 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.143 local terms energy: -118.863531 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -372.748807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.748807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748807 (E_RNA) where: Base-Base interactions energy: -265.363 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.434 local terms energy: -106.951589 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.348 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -358.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.553685 (E_RNA) where: Base-Base interactions energy: -250.322 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.090 local terms energy: -108.140890 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -327.348657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.348657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.348657 (E_RNA) where: Base-Base interactions energy: -227.495 where: short stacking energy: -90.780 Base-Backbone interact. energy: -0.417 local terms energy: -99.436224 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -328.359317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.359317 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -94.315 Base-Backbone interact. energy: 0.391 local terms energy: -111.215311 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -322.297933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.297933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297933 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.072 local terms energy: -93.996050 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -18.363 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -320.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.775406 (E_RNA) where: Base-Base interactions energy: -221.925 where: short stacking energy: -95.871 Base-Backbone interact. energy: 0.706 local terms energy: -99.557011 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -263.912919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.912919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.912919 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.139 local terms energy: -99.913082 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -128.178523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.178523 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -45.630 Base-Backbone interact. energy: 2.415 local terms energy: -84.662804 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -147.111309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.111309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.111309 (E_RNA) where: Base-Base interactions energy: -76.916 where: short stacking energy: -52.888 Base-Backbone interact. energy: -0.702 local terms energy: -69.492879 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -8.723 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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -386.416720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416720 (E_RNA) where: Base-Base interactions energy: -271.404 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.053 local terms energy: -114.959616 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -30.589 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -363.168588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168588 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.224 local terms energy: -108.904182 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -24.455 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -362.328841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328841 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.328 local terms energy: -112.866381 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -23.294 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: 450 Temperature: 1.050000 Total energy: -345.794833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.794833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.794833 (E_RNA) where: Base-Base interactions energy: -234.066 where: short stacking energy: -104.174 Base-Backbone interact. energy: -2.101 local terms energy: -109.628150 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -324.072813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072813 (E_RNA) where: Base-Base interactions energy: -228.322 where: short stacking energy: -97.047 Base-Backbone interact. energy: 0.542 local terms energy: -96.292434 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -336.416086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.416086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.416086 (E_RNA) where: Base-Base interactions energy: -235.067 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.561 local terms energy: -100.787615 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -12.043 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -283.759095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.759095 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.229 local terms energy: -106.175428 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -294.699434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.699434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.699434 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.003 local terms energy: -76.028439 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -110.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.117994 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.171 local terms energy: -66.568556 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -6.615 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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -116.300153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.300153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.300153 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -35.789 Base-Backbone interact. energy: 0.113 local terms energy: -66.002821 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -392.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858605 (E_RNA) where: Base-Base interactions energy: -271.595 where: short stacking energy: -106.919 Base-Backbone interact. energy: 0.363 local terms energy: -121.626332 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -374.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684041 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.139 local terms energy: -119.783814 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -370.905092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.905092 (E_RNA) where: Base-Base interactions energy: -267.886 where: short stacking energy: -106.277 Base-Backbone interact. energy: 0.623 local terms energy: -103.642202 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -335.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.210893 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.410 local terms energy: -110.728312 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -316.319902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.319902 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -85.719 Base-Backbone interact. energy: 0.976 local terms energy: -102.816371 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -311.763069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.763069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.763069 (E_RNA) where: Base-Base interactions energy: -203.800 where: short stacking energy: -90.294 Base-Backbone interact. energy: -0.415 local terms energy: -107.547607 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.255 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: 451 Temperature: 1.200000 Total energy: -323.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.422914 (E_RNA) where: Base-Base interactions energy: -242.959 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.090 local terms energy: -80.373044 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -294.115763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.115763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.115763 (E_RNA) where: Base-Base interactions energy: -204.841 where: short stacking energy: -89.385 Base-Backbone interact. energy: 1.513 local terms energy: -90.788043 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -117.590161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.590161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.590161 (E_RNA) where: Base-Base interactions energy: -34.952 where: short stacking energy: -35.579 Base-Backbone interact. energy: -1.434 local terms energy: -81.203881 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -134.428263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.428263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.428263 (E_RNA) where: Base-Base interactions energy: -62.281 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.217 local terms energy: -71.930313 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -389.269652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269652 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -107.377 Base-Backbone interact. energy: 0.482 local terms energy: -120.556184 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -380.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.106764 (E_RNA) where: Base-Base interactions energy: -263.152 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.185 local terms energy: -116.769185 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -353.684104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.684104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.684104 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.116 local terms energy: -121.965171 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -364.641805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641805 (E_RNA) where: Base-Base interactions energy: -264.228 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.775 local terms energy: -99.638887 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -27.645 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -322.302764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302764 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -94.913 Base-Backbone interact. energy: 0.625 local terms energy: -98.855368 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -316.556496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.556496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.556496 (E_RNA) where: Base-Base interactions energy: -216.698 where: short stacking energy: -90.205 Base-Backbone interact. energy: -0.011 local terms energy: -99.847616 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -20.726 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: 452 Temperature: 1.200000 Total energy: -335.564619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564619 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.145 local terms energy: -104.889529 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -30.063 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -303.082039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.082039 (E_RNA) where: Base-Base interactions energy: -202.276 where: short stacking energy: -91.874 Base-Backbone interact. energy: -0.220 local terms energy: -100.585244 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -130.064790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.064790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.064790 (E_RNA) where: Base-Base interactions energy: -59.941 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.301 local terms energy: -69.822883 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -109.423996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.423996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.423996 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -33.682 Base-Backbone interact. energy: -1.798 local terms energy: -67.834824 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 2.100 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -388.244932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.244932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.244932 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -105.027 Base-Backbone interact. energy: -0.231 local terms energy: -120.526435 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -377.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.848030 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.212 local terms energy: -116.075827 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -365.776386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.776386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.776386 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.171 local terms energy: -121.220149 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -365.269670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.269670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.269670 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.826 local terms energy: -111.388712 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -325.231417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.231417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.231417 (E_RNA) where: Base-Base interactions energy: -224.982 where: short stacking energy: -99.284 Base-Backbone interact. energy: 0.375 local terms energy: -100.623610 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -323.269023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.269023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.269023 (E_RNA) where: Base-Base interactions energy: -231.090 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.147 local terms energy: -92.031526 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -313.453253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.453253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.453253 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.115 local terms energy: -100.339192 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -16.181 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -309.643601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.643601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.643601 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.249 local terms energy: -101.034886 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -118.533565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.533565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.533565 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.154 local terms energy: -78.077842 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -7.951 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -113.390966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390966 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -29.336 Base-Backbone interact. energy: 0.131 local terms energy: -75.950941 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -0.239 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -382.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553902 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.295 local terms energy: -110.633133 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -14.816 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -389.890475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.890475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.890475 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.219 local terms energy: -118.555369 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -363.245156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.245156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.245156 (E_RNA) where: Base-Base interactions energy: -257.771 where: short stacking energy: -107.309 Base-Backbone interact. energy: -0.903 local terms energy: -104.571119 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.155 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -330.810517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.810517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.810517 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.458 local terms energy: -110.507714 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.716 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -353.782513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782513 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.774 local terms energy: -105.934133 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -327.743849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.743849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.743849 (E_RNA) where: Base-Base interactions energy: -221.876 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.021 local terms energy: -105.846753 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -291.056867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.056867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056867 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.352 local terms energy: -96.174309 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -306.024422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.024422 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -80.806 Base-Backbone interact. energy: 0.359 local terms energy: -101.669867 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -125.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.632843 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -36.757 Base-Backbone interact. energy: 3.500 local terms energy: -67.717361 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -118.721621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.721621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.721621 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.101 local terms energy: -70.589033 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -382.726625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.726625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.726625 (E_RNA) where: Base-Base interactions energy: -263.499 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.176 local terms energy: -119.051455 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -370.494951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494951 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.326 local terms energy: -113.799213 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -14.992 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -361.872846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872846 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -98.646 Base-Backbone interact. energy: 0.431 local terms energy: -108.810171 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -353.193079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.193079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.193079 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.159 local terms energy: -105.015199 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -319.025331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.025331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.025331 (E_RNA) where: Base-Base interactions energy: -220.672 where: short stacking energy: -96.679 Base-Backbone interact. energy: 0.549 local terms energy: -98.901714 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -318.449128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.449128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.449128 (E_RNA) where: Base-Base interactions energy: -223.374 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.285 local terms energy: -94.789785 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -18.862 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -325.402416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402416 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.318 local terms energy: -102.338902 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -294.674086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.674086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.674086 (E_RNA) where: Base-Base interactions energy: -188.487 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.184 local terms energy: -106.002996 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.436 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -118.783205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.783205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.783205 (E_RNA) where: Base-Base interactions energy: -54.903 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.262 local terms energy: -63.618332 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -112.610882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.610882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.610882 (E_RNA) where: Base-Base interactions energy: -41.325 where: short stacking energy: -35.643 Base-Backbone interact. energy: -0.161 local terms energy: -71.125719 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.820 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -385.678053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678053 (E_RNA) where: Base-Base interactions energy: -271.399 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.179 local terms energy: -114.100165 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -366.808779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.808779 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.055 local terms energy: -111.645856 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -29.223 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: 456 Temperature: 1.000000 Total energy: -354.164181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.164181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.164181 (E_RNA) where: Base-Base interactions energy: -250.457 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.225 local terms energy: -103.481691 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -343.509309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.509309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.509309 (E_RNA) where: Base-Base interactions energy: -237.727 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.771 local terms energy: -105.011472 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -326.712061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.712061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.712061 (E_RNA) where: Base-Base interactions energy: -219.565 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.965 local terms energy: -106.181875 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -308.660146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660146 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -82.690 Base-Backbone interact. energy: -1.137 local terms energy: -105.148245 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -309.746075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.746075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.746075 (E_RNA) where: Base-Base interactions energy: -209.768 where: short stacking energy: -87.602 Base-Backbone interact. energy: -0.771 local terms energy: -99.207753 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -317.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.386247 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -98.978 Base-Backbone interact. energy: -1.684 local terms energy: -98.031160 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -120.942264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.942264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.942264 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.369 local terms energy: -73.777938 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.928 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -123.782080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.782080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782080 (E_RNA) where: Base-Base interactions energy: -47.048 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.954 local terms energy: -75.780289 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -388.194112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.194112 (E_RNA) where: Base-Base interactions energy: -271.208 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.221 local terms energy: -116.764430 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -370.238915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.238915 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.545 local terms energy: -109.462376 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -19.205 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -381.179390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.179390 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.179 local terms energy: -120.780230 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.203 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -352.279981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.279981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.279981 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -90.291 Base-Backbone interact. energy: 0.838 local terms energy: -102.030298 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.934 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -341.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263767 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.462 local terms energy: -100.995543 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -337.819365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.819365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.819365 (E_RNA) where: Base-Base interactions energy: -240.039 where: short stacking energy: -99.571 Base-Backbone interact. energy: -0.203 local terms energy: -97.578054 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -18.692 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: 457 Temperature: 1.200000 Total energy: -291.380915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.380915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380915 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.049 local terms energy: -94.148494 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -305.562208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.562208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.562208 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -91.175 Base-Backbone interact. energy: 0.615 local terms energy: -102.424355 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.027 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -120.106071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.106071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.106071 (E_RNA) where: Base-Base interactions energy: -47.962 where: short stacking energy: -45.623 Base-Backbone interact. energy: -0.860 local terms energy: -71.283653 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -0.249 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -118.216030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.216030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.216030 (E_RNA) where: Base-Base interactions energy: -49.664 where: short stacking energy: -22.111 Base-Backbone interact. energy: -0.347 local terms energy: -68.204917 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 1.985 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -388.402513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.402513 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.460 local terms energy: -122.279749 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -370.834351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.834351 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.281 local terms energy: -114.567600 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.034 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: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -375.558464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.558464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.558464 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.221 local terms energy: -109.949067 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.007 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -358.495312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.495312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.495312 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -103.138 Base-Backbone interact. energy: -0.305 local terms energy: -101.894060 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -336.858331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.858331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.858331 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.909 local terms energy: -101.082842 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -318.485881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.485881 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -91.269 Base-Backbone interact. energy: 0.082 local terms energy: -98.212981 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -288.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.782542 (E_RNA) where: Base-Base interactions energy: -184.859 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.452 local terms energy: -103.471682 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.993 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -306.929307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.929307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929307 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.744 local terms energy: -93.979222 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -118.927433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.927433 (E_RNA) where: Base-Base interactions energy: -57.186 where: short stacking energy: -42.477 Base-Backbone interact. energy: 2.132 local terms energy: -63.873245 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: 6.491 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -116.469127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.469127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.469127 (E_RNA) where: Base-Base interactions energy: -47.542 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.420 local terms energy: -68.507511 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -382.024922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024922 (E_RNA) where: Base-Base interactions energy: -264.702 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.163 local terms energy: -117.160074 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -376.239057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239057 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.628 local terms energy: -112.167371 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -363.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.832553 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.396 local terms energy: -110.657954 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -364.094374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.094374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.094374 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.227 local terms energy: -115.554213 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.991 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -326.183069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183069 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.116 local terms energy: -105.707929 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -302.688458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.688458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.688458 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.199 local terms energy: -103.789970 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -19.515 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -303.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.094489 (E_RNA) where: Base-Base interactions energy: -203.307 where: short stacking energy: -81.952 Base-Backbone interact. energy: -0.681 local terms energy: -99.106272 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -302.595962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.595962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.595962 (E_RNA) where: Base-Base interactions energy: -209.174 where: short stacking energy: -93.462 Base-Backbone interact. energy: 0.645 local terms energy: -94.067278 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -126.371161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.371161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.371161 (E_RNA) where: Base-Base interactions energy: -57.198 where: short stacking energy: -49.403 Base-Backbone interact. energy: 1.649 local terms energy: -70.822552 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -9.819 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -156.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.039746 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -48.632 Base-Backbone interact. energy: -0.350 local terms energy: -73.444514 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -388.929276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.929276 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.626 local terms energy: -117.747887 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.800 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -390.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.674566 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.182 local terms energy: -117.370370 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -363.138540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.138540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.138540 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.287 local terms energy: -118.429689 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -360.617147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.617147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617147 (E_RNA) where: Base-Base interactions energy: -245.590 where: short stacking energy: -93.843 Base-Backbone interact. energy: -0.119 local terms energy: -114.908249 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -328.872188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.872188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.872188 (E_RNA) where: Base-Base interactions energy: -222.830 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.117 local terms energy: -105.925626 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -25.110 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -321.958115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.958115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.958115 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.440 local terms energy: -110.023338 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -334.233774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.233774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.233774 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -108.221 Base-Backbone interact. energy: -2.019 local terms energy: -98.930327 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -300.887887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.887887 (E_RNA) where: Base-Base interactions energy: -208.343 where: short stacking energy: -89.228 Base-Backbone interact. energy: -0.783 local terms energy: -91.762158 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -124.507008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.507008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.507008 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.488 local terms energy: -83.028427 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.004 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -112.747818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747818 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.175 local terms energy: -75.932352 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -375.363589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.363589 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.497 local terms energy: -116.542391 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -363.882947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.882947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882947 (E_RNA) where: Base-Base interactions energy: -256.975 where: short stacking energy: -98.401 Base-Backbone interact. energy: -1.140 local terms energy: -105.767541 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -370.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.354522 (E_RNA) where: Base-Base interactions energy: -254.093 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.409 local terms energy: -115.852590 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -29.222 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -349.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356572 (E_RNA) where: Base-Base interactions energy: -232.579 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.299 local terms energy: -116.478358 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -31.990 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -341.791421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791421 (E_RNA) where: Base-Base interactions energy: -251.193 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.329 local terms energy: -90.269480 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -321.982191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.982191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.982191 (E_RNA) where: Base-Base interactions energy: -218.029 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.170 local terms energy: -103.783054 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -29.351 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -310.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.662601 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.564 local terms energy: -100.245035 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -294.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934388 (E_RNA) where: Base-Base interactions energy: -200.785 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.132 local terms energy: -94.017488 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -136.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.983982 (E_RNA) where: Base-Base interactions energy: -68.550 where: short stacking energy: -30.416 Base-Backbone interact. energy: 0.077 local terms energy: -68.511291 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -134.396309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.396309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.396309 (E_RNA) where: Base-Base interactions energy: -67.118 where: short stacking energy: -29.573 Base-Backbone interact. energy: 0.191 local terms energy: -67.469875 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -2.643 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -388.903186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.903186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.903186 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.147 local terms energy: -119.265938 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -364.352440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.352440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.352440 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -87.887 Base-Backbone interact. energy: 0.282 local terms energy: -115.600779 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -18.967 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -377.460849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.460849 (E_RNA) where: Base-Base interactions energy: -265.250 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.335 local terms energy: -111.875785 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -23.465 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -338.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.775170 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -92.511 Base-Backbone interact. energy: 0.445 local terms energy: -106.895006 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -347.896150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896150 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -106.405 Base-Backbone interact. energy: -1.552 local terms energy: -94.157583 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -331.519880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519880 (E_RNA) where: Base-Base interactions energy: -226.855 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.415 local terms energy: -104.249528 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -303.567266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.567266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.567266 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.279 local terms energy: -88.866860 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -302.643449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.643449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.643449 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.296 local terms energy: -104.421468 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -130.666267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.666267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.666267 (E_RNA) where: Base-Base interactions energy: -58.874 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.167 local terms energy: -71.625286 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -119.813126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.813126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.813126 (E_RNA) where: Base-Base interactions energy: -55.717 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.597 local terms energy: -63.498527 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -2.669 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -381.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.537107 (E_RNA) where: Base-Base interactions energy: -268.491 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.755 local terms energy: -112.291280 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.314 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -380.796014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.796014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.796014 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.272 local terms energy: -119.263927 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -358.420167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.420167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.420167 (E_RNA) where: Base-Base interactions energy: -247.503 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.847 local terms energy: -110.070150 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -358.264019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.264019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.264019 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.012 local terms energy: -102.753745 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -318.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.153623 (E_RNA) where: Base-Base interactions energy: -229.033 where: short stacking energy: -93.559 Base-Backbone interact. energy: -1.462 local terms energy: -87.658297 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.434 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -314.489514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.489514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.489514 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -87.872 Base-Backbone interact. energy: -0.743 local terms energy: -97.636179 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -317.391660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.391660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.391660 (E_RNA) where: Base-Base interactions energy: -226.353 where: short stacking energy: -91.833 Base-Backbone interact. energy: 0.423 local terms energy: -91.461244 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -301.282709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.282709 (E_RNA) where: Base-Base interactions energy: -206.892 where: short stacking energy: -89.397 Base-Backbone interact. energy: -0.423 local terms energy: -93.967961 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -130.926872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.926872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.926872 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -46.517 Base-Backbone interact. energy: -0.366 local terms energy: -59.786490 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -3.067 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -105.817075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817075 (E_RNA) where: Base-Base interactions energy: -42.170 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.236 local terms energy: -63.410975 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -386.117588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.117588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117588 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.232 local terms energy: -116.771918 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -372.421371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421371 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.593 local terms energy: -110.667278 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -351.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.673863 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.725 local terms energy: -94.894906 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -355.691788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.691788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.691788 (E_RNA) where: Base-Base interactions energy: -253.961 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.358 local terms energy: -101.373025 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -334.977201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.977201 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.355 local terms energy: -107.482431 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -318.961363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.961363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.961363 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.229 local terms energy: -100.939159 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -18.414 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -321.597320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.597320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.597320 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -95.560 Base-Backbone interact. energy: 0.039 local terms energy: -104.744411 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -310.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.028268 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -89.522 Base-Backbone interact. energy: -0.433 local terms energy: -94.960997 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -114.363522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.363522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.363522 (E_RNA) where: Base-Base interactions energy: -57.728 where: short stacking energy: -43.694 Base-Backbone interact. energy: -0.458 local terms energy: -56.177542 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -121.285696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.285696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.285696 (E_RNA) where: Base-Base interactions energy: -45.414 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.248 local terms energy: -75.624169 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -9.043 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: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -379.196386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196386 (E_RNA) where: Base-Base interactions energy: -269.224 where: short stacking energy: -101.356 Base-Backbone interact. energy: 0.856 local terms energy: -110.827944 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -26.063 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: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -369.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.223670 (E_RNA) where: Base-Base interactions energy: -261.662 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.143 local terms energy: -107.418481 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.435 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -365.872917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.872917 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.035 local terms energy: -111.233895 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -26.329 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -347.229468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.229468 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.096 local terms energy: -104.167254 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -350.038239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.038239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.038239 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.131 local terms energy: -119.675133 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -317.576202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.576202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.576202 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.435 local terms energy: -98.131091 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -306.190387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.190387 (E_RNA) where: Base-Base interactions energy: -213.369 where: short stacking energy: -91.889 Base-Backbone interact. energy: 0.222 local terms energy: -93.042950 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -287.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791005 (E_RNA) where: Base-Base interactions energy: -190.058 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.220 local terms energy: -97.512857 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -124.105750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.105750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.105750 (E_RNA) where: Base-Base interactions energy: -51.593 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.140 local terms energy: -72.372712 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -132.675333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.675333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.675333 (E_RNA) where: Base-Base interactions energy: -63.162 where: short stacking energy: -63.162 Base-Backbone interact. energy: 0.670 local terms energy: -70.183334 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -387.476153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.476153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.476153 (E_RNA) where: Base-Base interactions energy: -267.099 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.267 local terms energy: -120.109323 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -367.294674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.294674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.294674 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.538 local terms energy: -110.937135 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -26.035 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -374.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032548 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.660 local terms energy: -106.260220 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -31.861 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: 466 Temperature: 1.050000 Total energy: -339.050640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.050640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.050640 (E_RNA) where: Base-Base interactions energy: -229.046 where: short stacking energy: -100.683 Base-Backbone interact. energy: 2.116 local terms energy: -112.120673 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -326.600236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.600236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.600236 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.620 local terms energy: -107.840458 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -17.399 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -332.166346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.166346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.166346 (E_RNA) where: Base-Base interactions energy: -219.121 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.091 local terms energy: -112.954015 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -309.873929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.873929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.873929 (E_RNA) where: Base-Base interactions energy: -210.438 where: short stacking energy: -77.404 Base-Backbone interact. energy: 1.296 local terms energy: -100.731460 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -22.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -304.010203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.010203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.010203 (E_RNA) where: Base-Base interactions energy: -201.082 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.030 local terms energy: -102.898553 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -21.759 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -115.609312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609312 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.259 local terms energy: -71.550780 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -3.464 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -102.797410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.797410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.797410 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -33.909 Base-Backbone interact. energy: -0.375 local terms energy: -68.513252 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: 3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -391.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.384575 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.410 local terms energy: -121.591404 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.320 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -384.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687002 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.240 local terms energy: -118.447548 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -11.976 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: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -365.591437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.591437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591437 (E_RNA) where: Base-Base interactions energy: -257.637 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.275 local terms energy: -107.679968 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -356.660554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.660554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.660554 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -92.424 Base-Backbone interact. energy: -1.765 local terms energy: -103.790964 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -325.090369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.090369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.090369 (E_RNA) where: Base-Base interactions energy: -217.950 where: short stacking energy: -96.853 Base-Backbone interact. energy: -1.066 local terms energy: -106.074555 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -18.025 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -329.284737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.284737 (E_RNA) where: Base-Base interactions energy: -225.961 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.149 local terms energy: -103.173767 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -28.673 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: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -302.422142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.422142 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -89.932 Base-Backbone interact. energy: 0.028 local terms energy: -94.474616 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -305.605809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.605809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.605809 (E_RNA) where: Base-Base interactions energy: -207.878 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.360 local terms energy: -97.368414 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.631 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -118.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.396331 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -34.642 Base-Backbone interact. energy: 0.536 local terms energy: -72.470987 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -123.485940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.485940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.485940 (E_RNA) where: Base-Base interactions energy: -55.392 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.091 local terms energy: -68.002452 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -6.638 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -388.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.114915 (E_RNA) where: Base-Base interactions energy: -269.475 where: short stacking energy: -107.809 Base-Backbone interact. energy: 0.553 local terms energy: -119.192943 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.370 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -380.647168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.647168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.647168 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.176 local terms energy: -113.993140 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -357.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.365500 (E_RNA) where: Base-Base interactions energy: -245.051 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.472 local terms energy: -111.843207 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -354.036650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.036650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.036650 (E_RNA) where: Base-Base interactions energy: -250.174 where: short stacking energy: -100.685 Base-Backbone interact. energy: -0.051 local terms energy: -103.811902 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -304.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.827205 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.141 local terms energy: -93.106626 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -15.813 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: 468 Temperature: 1.150000 Total energy: -313.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.616031 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -96.844 Base-Backbone interact. energy: 0.517 local terms energy: -89.212683 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.701 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -318.173933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173933 (E_RNA) where: Base-Base interactions energy: -216.589 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.246 local terms energy: -101.339196 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -321.486524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.486524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.486524 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.066 local terms energy: -99.689561 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -124.239887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.239887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.239887 (E_RNA) where: Base-Base interactions energy: -45.703 where: short stacking energy: -42.208 Base-Backbone interact. energy: -0.032 local terms energy: -78.505369 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -9.600 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: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -120.095167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.095167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.095167 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.495 local terms energy: -62.283209 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -385.382193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.382193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.382193 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.028 local terms energy: -116.855914 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -378.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.074536 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -104.526 Base-Backbone interact. energy: 0.553 local terms energy: -113.751291 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -17.892 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -361.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345934 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.358 local terms energy: -108.824554 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -370.305684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.305684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.305684 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -101.361 Base-Backbone interact. energy: -0.199 local terms energy: -106.268436 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -312.325713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.325713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.325713 (E_RNA) where: Base-Base interactions energy: -204.396 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.054 local terms energy: -107.875959 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -324.902014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.902014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902014 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.107 local terms energy: -108.204198 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -325.089009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.089009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089009 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.377 local terms energy: -102.043443 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -303.430716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.430716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.430716 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.883 local terms energy: -97.097895 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -12.806 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: 469 Temperature: 1.300000 Total energy: -137.858057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.858057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.858057 (E_RNA) where: Base-Base interactions energy: -57.193 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.016 local terms energy: -80.649287 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -116.782958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.782958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.782958 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -43.685 Base-Backbone interact. energy: -1.091 local terms energy: -71.047959 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -384.889500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.889500 (E_RNA) where: Base-Base interactions energy: -266.420 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.464 local terms energy: -118.005715 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -381.743387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.743387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743387 (E_RNA) where: Base-Base interactions energy: -278.016 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.123 local terms energy: -103.604034 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -358.725151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.725151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.725151 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.266 local terms energy: -114.996241 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -355.334246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.334246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.334246 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -91.784 Base-Backbone interact. energy: 0.518 local terms energy: -103.344237 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -328.849494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.849494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.849494 (E_RNA) where: Base-Base interactions energy: -223.096 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.006 local terms energy: -105.746948 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -31.202 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -313.241266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.241266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.241266 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.346 local terms energy: -97.933100 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -305.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132040 (E_RNA) where: Base-Base interactions energy: -211.787 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.112 local terms energy: -93.233658 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -272.555415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.555415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.555415 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.343 local terms energy: -89.945936 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -132.053679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.053679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.053679 (E_RNA) where: Base-Base interactions energy: -59.071 where: short stacking energy: -29.028 Base-Backbone interact. energy: -0.539 local terms energy: -72.444436 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -1.753 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -124.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.780772 (E_RNA) where: Base-Base interactions energy: -46.921 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.167 local terms energy: -77.692813 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -382.303401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.303401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303401 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.467 local terms energy: -117.304707 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -382.498170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.498170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.498170 (E_RNA) where: Base-Base interactions energy: -264.020 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.567 local terms energy: -117.911318 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -386.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749880 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.242 local terms energy: -112.510426 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -353.874439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.874439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874439 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -104.047 Base-Backbone interact. energy: 1.630 local terms energy: -109.020179 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -323.119124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119124 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.085 local terms energy: -103.261250 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -14.858 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -316.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.366270 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.267 local terms energy: -96.659647 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -316.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.355138 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -99.074 Base-Backbone interact. energy: -0.141 local terms energy: -99.131444 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -10.580 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -248.152946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.152946 (E_RNA) where: Base-Base interactions energy: -161.359 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.223 local terms energy: -86.571104 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -115.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.998201 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -47.468 Base-Backbone interact. energy: 1.032 local terms energy: -68.760796 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -9.917 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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -137.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.853978 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -47.132 Base-Backbone interact. energy: 0.015 local terms energy: -71.798146 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -6.998 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -393.660324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.660324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.660324 (E_RNA) where: Base-Base interactions energy: -272.749 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.183 local terms energy: -120.728311 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -382.621888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.621888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.621888 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.265 local terms energy: -120.204738 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.226 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: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -357.271871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.271871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.271871 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -99.467 Base-Backbone interact. energy: -0.800 local terms energy: -109.237456 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -379.999954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.999954 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.344 local terms energy: -114.041754 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.166 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -326.823880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.823880 (E_RNA) where: Base-Base interactions energy: -218.146 where: short stacking energy: -96.063 Base-Backbone interact. energy: 1.303 local terms energy: -109.980929 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -329.074048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.074048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.074048 (E_RNA) where: Base-Base interactions energy: -221.047 where: short stacking energy: -98.713 Base-Backbone interact. energy: 0.524 local terms energy: -108.551853 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -308.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.371241 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.380 local terms energy: -100.835201 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -255.095143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.095143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.095143 (E_RNA) where: Base-Base interactions energy: -174.665 where: short stacking energy: -92.215 Base-Backbone interact. energy: 0.123 local terms energy: -80.552803 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -13.983 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: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -114.642673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.642673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.642673 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.341 local terms energy: -67.018723 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -142.751330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.751330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.751330 (E_RNA) where: Base-Base interactions energy: -83.107 where: short stacking energy: -45.702 Base-Backbone interact. energy: 0.181 local terms energy: -59.825415 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -2.768 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -386.122512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.122512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.122512 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.399 local terms energy: -119.190420 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -376.888592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.888592 (E_RNA) where: Base-Base interactions energy: -264.300 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.394 local terms energy: -112.194337 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -358.051767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.051767 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.189 local terms energy: -101.045069 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -336.269880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.269880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.269880 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -98.151 Base-Backbone interact. energy: -0.411 local terms energy: -95.389318 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -368.277906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.277906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.277906 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.208 local terms energy: -115.848909 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -15.878 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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -330.224149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.224149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.224149 (E_RNA) where: Base-Base interactions energy: -213.371 where: short stacking energy: -90.753 Base-Backbone interact. energy: 0.202 local terms energy: -117.055140 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -297.335828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.335828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.335828 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.227 local terms energy: -101.540053 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.434 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -244.832125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.832125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.832125 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -71.473 Base-Backbone interact. energy: 0.026 local terms energy: -95.436578 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -12.999 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.280142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.280142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.280142 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.220 local terms energy: -71.106254 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -200.339925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.339925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.339925 (E_RNA) where: Base-Base interactions energy: -124.121 where: short stacking energy: -60.131 Base-Backbone interact. energy: 0.692 local terms energy: -76.910791 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -9.269 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -377.826501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.826501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.826501 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.067 local terms energy: -110.939532 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -385.220915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.220915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220915 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.249 local terms energy: -114.653156 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -352.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.753792 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.272 local terms energy: -101.644413 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -328.420978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.420978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.420978 (E_RNA) where: Base-Base interactions energy: -215.046 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.433 local terms energy: -112.942250 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -375.511222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511222 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -105.489 Base-Backbone interact. energy: -0.302 local terms energy: -117.818098 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -319.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.140683 (E_RNA) where: Base-Base interactions energy: -223.134 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.080 local terms energy: -95.926873 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -14.657 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -296.168361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.168361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.168361 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -84.812 Base-Backbone interact. energy: -0.135 local terms energy: -95.705843 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -244.085519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.085519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.085519 (E_RNA) where: Base-Base interactions energy: -157.438 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.118 local terms energy: -86.529746 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -191.768980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.768980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.768980 (E_RNA) where: Base-Base interactions energy: -101.742 where: short stacking energy: -49.207 Base-Backbone interact. energy: -0.118 local terms energy: -89.908430 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -9.974 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -113.687289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.687289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.687289 (E_RNA) where: Base-Base interactions energy: -44.960 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.171 local terms energy: -68.556766 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.084 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -381.256095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256095 (E_RNA) where: Base-Base interactions energy: -267.095 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.120 local terms energy: -114.040665 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -18.436 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -378.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.395799 (E_RNA) where: Base-Base interactions energy: -266.147 where: short stacking energy: -101.296 Base-Backbone interact. energy: 0.137 local terms energy: -112.385969 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -356.481790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.481790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.481790 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.276 local terms energy: -96.312413 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -373.763371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.763371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.763371 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.512 local terms energy: -109.744717 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -325.807900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.807900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.807900 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.695 local terms energy: -105.233255 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.953 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -311.502907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.502907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502907 (E_RNA) where: Base-Base interactions energy: -206.888 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.597 local terms energy: -104.018498 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -15.488 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: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -311.167701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.167701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.167701 (E_RNA) where: Base-Base interactions energy: -209.479 where: short stacking energy: -89.414 Base-Backbone interact. energy: -0.043 local terms energy: -101.646132 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -245.994965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.994965 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.027 local terms energy: -81.486804 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -201.158318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.158318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.158318 (E_RNA) where: Base-Base interactions energy: -119.606 where: short stacking energy: -51.318 Base-Backbone interact. energy: -0.157 local terms energy: -81.395547 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -109.769068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.769068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.769068 (E_RNA) where: Base-Base interactions energy: -37.899 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.083 local terms energy: -71.786573 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -0.676 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -393.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592643 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.465 local terms energy: -114.819255 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -27.088 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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -382.212871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.212871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.212871 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -105.230 Base-Backbone interact. energy: -0.837 local terms energy: -113.878092 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -375.425401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.425401 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.455 local terms energy: -107.262025 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -351.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.008584 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -99.170 Base-Backbone interact. energy: -1.535 local terms energy: -105.725886 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -340.811258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.811258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.811258 (E_RNA) where: Base-Base interactions energy: -233.697 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.084 local terms energy: -107.029441 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -30.604 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -319.191340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.191340 (E_RNA) where: Base-Base interactions energy: -211.814 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.275 local terms energy: -107.102026 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -22.697 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -321.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.766639 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -103.073 Base-Backbone interact. energy: 0.183 local terms energy: -97.280644 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -235.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.759689 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.563 local terms energy: -84.373151 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -208.633397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.633397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.633397 (E_RNA) where: Base-Base interactions energy: -121.644 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.086 local terms energy: -86.903351 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -17.635 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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -111.326688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.326688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.326688 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.358 local terms energy: -74.293075 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -5.123 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -388.891904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891904 (E_RNA) where: Base-Base interactions energy: -272.748 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.112 local terms energy: -116.031826 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -380.117812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.117812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117812 (E_RNA) where: Base-Base interactions energy: -268.887 where: short stacking energy: -104.019 Base-Backbone interact. energy: 0.736 local terms energy: -111.967080 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -12.300 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: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -381.000346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.000346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.000346 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.317 local terms energy: -116.732663 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -333.477799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.477799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.477799 (E_RNA) where: Base-Base interactions energy: -230.737 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.046 local terms energy: -102.694900 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -344.610695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.610695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.610695 (E_RNA) where: Base-Base interactions energy: -236.859 where: short stacking energy: -99.902 Base-Backbone interact. energy: 1.424 local terms energy: -109.175123 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -10.071 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -327.647255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.647255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.647255 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.071 local terms energy: -102.300424 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -311.011104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.011104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.011104 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.560 local terms energy: -102.239013 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -245.172953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.172953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.172953 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -80.810 Base-Backbone interact. energy: 0.034 local terms energy: -92.550828 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -9.883 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -196.512176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.512176 (E_RNA) where: Base-Base interactions energy: -121.207 where: short stacking energy: -67.638 Base-Backbone interact. energy: 5.734 local terms energy: -81.038886 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -108.187555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.187555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.187555 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -28.121 Base-Backbone interact. energy: 0.032 local terms energy: -63.414489 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: 6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -384.917845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917845 (E_RNA) where: Base-Base interactions energy: -267.267 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.491 local terms energy: -117.160415 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -386.325601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.325601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325601 (E_RNA) where: Base-Base interactions energy: -271.460 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.356 local terms energy: -114.509594 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -383.510818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.510818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.510818 (E_RNA) where: Base-Base interactions energy: -267.635 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.386 local terms energy: -115.490013 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -348.498103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.498103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.498103 (E_RNA) where: Base-Base interactions energy: -232.533 where: short stacking energy: -97.318 Base-Backbone interact. energy: -0.313 local terms energy: -115.652810 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -339.515382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.515382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.515382 (E_RNA) where: Base-Base interactions energy: -241.845 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.134 local terms energy: -97.536751 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -316.268919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.268919 (E_RNA) where: Base-Base interactions energy: -217.584 where: short stacking energy: -89.662 Base-Backbone interact. energy: 1.066 local terms energy: -99.750384 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -312.255742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255742 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.415 local terms energy: -88.586502 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -19.248 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -253.634306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.634306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.634306 (E_RNA) where: Base-Base interactions energy: -173.946 where: short stacking energy: -82.941 Base-Backbone interact. energy: 0.359 local terms energy: -80.048226 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -18.522 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -118.117522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117522 (E_RNA) where: Base-Base interactions energy: -56.381 where: short stacking energy: -50.153 Base-Backbone interact. energy: 0.494 local terms energy: -62.229735 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -172.097765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.097765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.097765 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.122 local terms energy: -69.989880 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -14.682 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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -388.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030455 (E_RNA) where: Base-Base interactions energy: -272.213 where: short stacking energy: -109.427 Base-Backbone interact. energy: 2.106 local terms energy: -117.924004 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -380.744823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.744823 (E_RNA) where: Base-Base interactions energy: -267.985 where: short stacking energy: -108.405 Base-Backbone interact. energy: -1.009 local terms energy: -111.751483 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.867 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -376.207488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.207488 (E_RNA) where: Base-Base interactions energy: -278.886 where: short stacking energy: -106.570 Base-Backbone interact. energy: -0.573 local terms energy: -96.749052 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -331.149673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.149673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.149673 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.135 local terms energy: -100.810262 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -333.104033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.104033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.104033 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -99.414 Base-Backbone interact. energy: -1.223 local terms energy: -95.950815 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -15.084 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -316.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.796857 (E_RNA) where: Base-Base interactions energy: -213.757 where: short stacking energy: -95.208 Base-Backbone interact. energy: -1.022 local terms energy: -102.018076 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -302.974880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974880 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -76.635 Base-Backbone interact. energy: 1.633 local terms energy: -96.928248 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -21.014 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -236.240513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240513 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.133 local terms energy: -91.361092 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -132.855287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.855287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.855287 (E_RNA) where: Base-Base interactions energy: -59.449 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.404 local terms energy: -73.002323 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -175.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.848723 (E_RNA) where: Base-Base interactions energy: -100.601 where: short stacking energy: -51.869 Base-Backbone interact. energy: -0.195 local terms energy: -75.052731 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -1.893 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -386.240750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240750 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.280 local terms energy: -117.718761 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -377.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.487906 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.538 local terms energy: -118.257544 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.461 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: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -379.328636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.328636 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.889 local terms energy: -107.940048 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -333.183843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.183843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.183843 (E_RNA) where: Base-Base interactions energy: -223.717 where: short stacking energy: -105.923 Base-Backbone interact. energy: -0.066 local terms energy: -109.400824 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -349.646729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.646729 (E_RNA) where: Base-Base interactions energy: -230.159 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.299 local terms energy: -119.189267 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.905 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -314.805013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.805013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.805013 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.906 local terms energy: -95.421551 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -327.598210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.598210 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.262 local terms energy: -100.637606 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -249.213680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.213680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.213680 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.226 local terms energy: -90.461677 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -192.847193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.847193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.847193 (E_RNA) where: Base-Base interactions energy: -120.394 where: short stacking energy: -52.360 Base-Backbone interact. energy: 4.429 local terms energy: -76.882790 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -11.501 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -107.915963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.915963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.915963 (E_RNA) where: Base-Base interactions energy: -42.613 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.472 local terms energy: -64.830790 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -387.180556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.180556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.180556 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.400 local terms energy: -120.628716 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -379.076172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.076172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.076172 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -108.121 Base-Backbone interact. energy: -1.511 local terms energy: -119.334846 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.923 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -383.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.889704 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.315 local terms energy: -115.642351 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -353.301757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.301757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301757 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.985 local terms energy: -110.554416 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -336.703177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.703177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703177 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -104.372 Base-Backbone interact. energy: -1.942 local terms energy: -100.018731 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -310.687966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687966 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.025 local terms energy: -99.237747 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -306.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.168226 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.204 local terms energy: -105.024445 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.790 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: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -242.497846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.497846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.497846 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.175 local terms energy: -89.283810 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -173.654096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.654096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.654096 (E_RNA) where: Base-Base interactions energy: -100.405 where: short stacking energy: -40.526 Base-Backbone interact. energy: 0.127 local terms energy: -73.376039 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -106.086084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.086084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.086084 (E_RNA) where: Base-Base interactions energy: -29.235 where: short stacking energy: -32.202 Base-Backbone interact. energy: -0.349 local terms energy: -76.503023 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -388.651154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.651154 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -108.167 Base-Backbone interact. energy: -0.534 local terms energy: -119.016177 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -27.744 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -382.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208171 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.212 local terms energy: -111.147577 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -360.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715906 (E_RNA) where: Base-Base interactions energy: -250.175 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.429 local terms energy: -110.112329 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -357.997643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.997643 (E_RNA) where: Base-Base interactions energy: -253.892 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.285 local terms energy: -103.820599 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -322.814245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814245 (E_RNA) where: Base-Base interactions energy: -220.409 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.158 local terms energy: -102.247352 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -333.142483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.142483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.142483 (E_RNA) where: Base-Base interactions energy: -224.373 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.225 local terms energy: -108.544918 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -290.198370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198370 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.335 local terms energy: -97.775487 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -232.342673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.342673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.342673 (E_RNA) where: Base-Base interactions energy: -144.022 where: short stacking energy: -63.683 Base-Backbone interact. energy: 0.790 local terms energy: -89.109913 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -117.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.228836 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -44.429 Base-Backbone interact. energy: 2.354 local terms energy: -74.867493 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -2.994 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -168.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.869677 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.250 local terms energy: -83.089916 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -383.572912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.572912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.572912 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.132 local terms energy: -122.116470 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -30.678 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -380.154100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154100 (E_RNA) where: Base-Base interactions energy: -263.496 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.286 local terms energy: -116.371871 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -357.721596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.721596 (E_RNA) where: Base-Base interactions energy: -248.701 where: short stacking energy: -104.317 Base-Backbone interact. energy: 0.599 local terms energy: -109.620050 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -13.486 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: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -357.360915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.360915 (E_RNA) where: Base-Base interactions energy: -253.044 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.697 local terms energy: -103.620403 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -319.954534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.954534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.954534 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.192 local terms energy: -110.181836 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -20.678 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -319.152401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.152401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.152401 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.731 local terms energy: -100.613470 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -23.361 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -273.295884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.295884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.295884 (E_RNA) where: Base-Base interactions energy: -189.472 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.234 local terms energy: -83.590217 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -239.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.144814 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.536 local terms energy: -75.369900 where: bonds (distance) C4'-P energy: -3.909 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -13.551 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -115.555606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.555606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.555606 (E_RNA) where: Base-Base interactions energy: -43.620 where: short stacking energy: -39.047 Base-Backbone interact. energy: -0.601 local terms energy: -71.334779 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -2.231 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -183.812864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.812864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.812864 (E_RNA) where: Base-Base interactions energy: -108.811 where: short stacking energy: -49.298 Base-Backbone interact. energy: -0.356 local terms energy: -74.646124 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -384.494417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.494417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.494417 (E_RNA) where: Base-Base interactions energy: -275.479 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.543 local terms energy: -108.472443 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -365.879737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879737 (E_RNA) where: Base-Base interactions energy: -243.323 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.071 local terms energy: -122.486161 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -356.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.470118 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.231 local terms energy: -112.548047 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -346.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.021633 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.456 local terms energy: -105.563290 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.563 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: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -328.525815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.525815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.525815 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -90.158 Base-Backbone interact. energy: -0.273 local terms energy: -106.226968 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -315.084707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.084707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.084707 (E_RNA) where: Base-Base interactions energy: -216.924 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.319 local terms energy: -97.841389 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -252.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.518995 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -76.774 Base-Backbone interact. energy: 2.401 local terms energy: -88.838943 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -17.718 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -265.842743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.842743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.842743 (E_RNA) where: Base-Base interactions energy: -184.541 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.384 local terms energy: -80.916920 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -216.660196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.660196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.660196 (E_RNA) where: Base-Base interactions energy: -151.877 where: short stacking energy: -57.387 Base-Backbone interact. energy: -1.006 local terms energy: -63.777226 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -112.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.994198 (E_RNA) where: Base-Base interactions energy: -49.365 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.016 local terms energy: -63.613189 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -384.350132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350132 (E_RNA) where: Base-Base interactions energy: -265.542 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.123 local terms energy: -118.684772 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -12.567 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -377.528135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.528135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528135 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -92.847 Base-Backbone interact. energy: -1.883 local terms energy: -116.563402 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -357.840621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840621 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.013 local terms energy: -113.811850 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -341.689371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689371 (E_RNA) where: Base-Base interactions energy: -233.225 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.247 local terms energy: -108.216847 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -346.522675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522675 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.779 local terms energy: -115.016247 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -16.608 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -315.261276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.261276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.261276 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -81.141 Base-Backbone interact. energy: -1.163 local terms energy: -100.530791 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.050 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: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -283.308924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.308924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.308924 (E_RNA) where: Base-Base interactions energy: -187.004 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.135 local terms energy: -96.169971 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -12.248 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -282.811225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.811225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.811225 (E_RNA) where: Base-Base interactions energy: -190.297 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.016 local terms energy: -92.498195 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -204.500732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.500732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.500732 (E_RNA) where: Base-Base interactions energy: -139.140 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.551 local terms energy: -64.809775 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -4.118 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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -114.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.527431 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.801 local terms energy: -71.759730 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -1.799 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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -383.055166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.055166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.055166 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.962 local terms energy: -123.122597 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -363.040366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040366 (E_RNA) where: Base-Base interactions energy: -255.990 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.203 local terms energy: -106.847178 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -361.005506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.005506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.005506 (E_RNA) where: Base-Base interactions energy: -244.153 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.593 local terms energy: -116.259426 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -344.242472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242472 (E_RNA) where: Base-Base interactions energy: -225.764 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.186 local terms energy: -118.292280 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -347.846146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.846146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.846146 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.122 local terms energy: -104.250425 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -321.215756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.215756 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -95.636 Base-Backbone interact. energy: -2.195 local terms energy: -102.744295 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -248.836648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.836648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.836648 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.226 local terms energy: -82.579957 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -243.440500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.440500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.440500 (E_RNA) where: Base-Base interactions energy: -155.732 where: short stacking energy: -73.183 Base-Backbone interact. energy: -0.216 local terms energy: -87.493361 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -186.394512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.394512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.394512 (E_RNA) where: Base-Base interactions energy: -116.367 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.819 local terms energy: -69.208276 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -109.899162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.899162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.899162 (E_RNA) where: Base-Base interactions energy: -40.806 where: short stacking energy: -38.073 Base-Backbone interact. energy: -0.483 local terms energy: -68.609581 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -384.406608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.406608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406608 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.235 local terms energy: -119.877390 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -366.876959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.876959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.876959 (E_RNA) where: Base-Base interactions energy: -253.982 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.321 local terms energy: -112.573733 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -24.359 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -360.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.936064 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.102 local terms energy: -119.015481 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -353.161738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.161738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161738 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.489 local terms energy: -117.765713 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -333.149075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.149075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.149075 (E_RNA) where: Base-Base interactions energy: -224.491 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.402 local terms energy: -108.255453 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -322.356669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356669 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.322 local terms energy: -106.710560 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -285.377327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.377327 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -79.294 Base-Backbone interact. energy: 0.115 local terms energy: -102.469049 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -202.296977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.296977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.296977 (E_RNA) where: Base-Base interactions energy: -135.337 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.420 local terms energy: -66.539824 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -2.468 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -242.431110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.431110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.431110 (E_RNA) where: Base-Base interactions energy: -153.830 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.885 local terms energy: -87.716545 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -14.653 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: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -114.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.017219 (E_RNA) where: Base-Base interactions energy: -40.823 where: short stacking energy: -40.823 Base-Backbone interact. energy: 0.544 local terms energy: -73.738150 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -0.753 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: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -389.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.444429 (E_RNA) where: Base-Base interactions energy: -277.491 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.275 local terms energy: -111.678421 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -370.762540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.762540 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.313 local terms energy: -116.811908 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -378.356757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356757 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.327 local terms energy: -111.607212 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -349.326563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.326563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.326563 (E_RNA) where: Base-Base interactions energy: -241.736 where: short stacking energy: -114.332 Base-Backbone interact. energy: 1.350 local terms energy: -108.940786 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -321.953853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.953853 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.197 local terms energy: -103.173174 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -25.605 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: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -304.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.638068 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -99.287 Base-Backbone interact. energy: -0.405 local terms energy: -91.338302 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -274.251285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.251285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.251285 (E_RNA) where: Base-Base interactions energy: -181.661 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.166 local terms energy: -92.424557 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -213.339302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.339302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.339302 (E_RNA) where: Base-Base interactions energy: -119.805 where: short stacking energy: -65.229 Base-Backbone interact. energy: -0.540 local terms energy: -92.994986 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -251.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.224362 (E_RNA) where: Base-Base interactions energy: -160.760 where: short stacking energy: -77.641 Base-Backbone interact. energy: 1.042 local terms energy: -91.507030 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.894 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -121.149473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.149473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.149473 (E_RNA) where: Base-Base interactions energy: -44.010 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.348 local terms energy: -76.790928 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -392.426954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.426954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.426954 (E_RNA) where: Base-Base interactions energy: -275.990 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.569 local terms energy: -115.867532 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -28.222 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: 489 Temperature: 0.950000 Total energy: -379.394031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.394031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394031 (E_RNA) where: Base-Base interactions energy: -257.876 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.232 local terms energy: -121.285668 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -29.936 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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -364.650869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.650869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.650869 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -98.503 Base-Backbone interact. energy: 0.532 local terms energy: -109.009452 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -23.680 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -361.774337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774337 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -113.423 Base-Backbone interact. energy: 0.504 local terms energy: -105.475452 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -312.789835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.789835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.789835 (E_RNA) where: Base-Base interactions energy: -210.267 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.132 local terms energy: -102.391345 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -279.850387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850387 (E_RNA) where: Base-Base interactions energy: -177.589 where: short stacking energy: -84.249 Base-Backbone interact. energy: -1.045 local terms energy: -101.215876 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -22.079 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: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -284.114395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.114395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.114395 (E_RNA) where: Base-Base interactions energy: -193.456 where: short stacking energy: -71.306 Base-Backbone interact. energy: -0.631 local terms energy: -90.027518 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -200.065456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.065456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.065456 (E_RNA) where: Base-Base interactions energy: -126.974 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.641 local terms energy: -72.450716 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -237.710637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.710637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.710637 (E_RNA) where: Base-Base interactions energy: -148.173 where: short stacking energy: -63.190 Base-Backbone interact. energy: 0.445 local terms energy: -89.983113 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -112.660606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.660606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.660606 (E_RNA) where: Base-Base interactions energy: -44.520 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.129 local terms energy: -68.011708 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -397.199063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.199063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.199063 (E_RNA) where: Base-Base interactions energy: -276.740 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.303 local terms energy: -120.156581 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -377.968156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.968156 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.512 local terms energy: -114.347530 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -362.922773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922773 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.194 local terms energy: -110.298733 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.108 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -356.108618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108618 (E_RNA) where: Base-Base interactions energy: -249.752 where: short stacking energy: -99.001 Base-Backbone interact. energy: 0.406 local terms energy: -106.762267 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -327.758547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758547 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.538 local terms energy: -108.370176 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -281.295654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.295654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.295654 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.035 local terms energy: -98.072237 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -296.930464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.930464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.930464 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.881 local terms energy: -90.438143 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.061 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -207.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.685617 (E_RNA) where: Base-Base interactions energy: -119.903 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.132 local terms energy: -87.651005 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -223.079934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.079934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.079934 (E_RNA) where: Base-Base interactions energy: -134.240 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.628 local terms energy: -88.211565 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -128.172905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.172905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.172905 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -37.939 Base-Backbone interact. energy: -0.031 local terms energy: -81.704310 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -379.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631502 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.661 local terms energy: -117.101959 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -364.316717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.316717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.316717 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -108.579 Base-Backbone interact. energy: -0.484 local terms energy: -115.663245 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -371.399108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.399108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.399108 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -97.217 Base-Backbone interact. energy: 1.331 local terms energy: -119.609915 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -348.514659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514659 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -92.049 Base-Backbone interact. energy: -1.113 local terms energy: -103.080686 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.895 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: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -334.089053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.089053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.089053 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.135 local terms energy: -104.041123 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -262.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.081096 (E_RNA) where: Base-Base interactions energy: -162.445 where: short stacking energy: -86.162 Base-Backbone interact. energy: -1.220 local terms energy: -98.416405 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -270.654916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.654916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.654916 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.321 local terms energy: -80.729932 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -221.279029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.279029 (E_RNA) where: Base-Base interactions energy: -129.233 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.307 local terms energy: -91.739677 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -191.359343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.359343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.359343 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.225 local terms energy: -81.845999 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -111.285009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.285009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.285009 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -31.720 Base-Backbone interact. energy: -0.614 local terms energy: -72.803171 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -370.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.631502 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.343 local terms energy: -123.660869 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -366.907384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907384 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.156 local terms energy: -114.648719 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -377.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620369 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.140 local terms energy: -115.078196 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -29.578 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -345.446459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446459 (E_RNA) where: Base-Base interactions energy: -243.258 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.195 local terms energy: -101.994247 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -272.473524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.473524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473524 (E_RNA) where: Base-Base interactions energy: -173.769 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.070 local terms energy: -98.634543 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -320.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618538 (E_RNA) where: Base-Base interactions energy: -220.022 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.168 local terms energy: -100.428117 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -215.125103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.125103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.125103 (E_RNA) where: Base-Base interactions energy: -133.074 where: short stacking energy: -68.536 Base-Backbone interact. energy: -1.717 local terms energy: -80.333314 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -248.441334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.441334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.441334 (E_RNA) where: Base-Base interactions energy: -163.510 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.538 local terms energy: -84.392829 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -19.203 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -198.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801174 (E_RNA) where: Base-Base interactions energy: -119.737 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.117 local terms energy: -78.947326 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -11.976 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: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -114.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.921113 (E_RNA) where: Base-Base interactions energy: -51.658 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.362 local terms energy: -62.901512 where: bonds (distance) C4'-P energy: -10.200 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -374.404591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404591 (E_RNA) where: Base-Base interactions energy: -261.066 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.089 local terms energy: -113.249410 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -376.375603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.375603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.375603 (E_RNA) where: Base-Base interactions energy: -257.503 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.209 local terms energy: -118.662896 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -366.723496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.723496 (E_RNA) where: Base-Base interactions energy: -252.468 where: short stacking energy: -97.081 Base-Backbone interact. energy: -1.023 local terms energy: -113.232063 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.853 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: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -356.939527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.939527 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -90.970 Base-Backbone interact. energy: -0.464 local terms energy: -113.603872 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -272.161949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161949 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.087 local terms energy: -99.344091 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -20.362 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -306.913800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.913800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.913800 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.445 local terms energy: -97.571151 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -208.867977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.867977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.867977 (E_RNA) where: Base-Base interactions energy: -113.025 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.119 local terms energy: -95.724585 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -275.275377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.275377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275377 (E_RNA) where: Base-Base interactions energy: -203.935 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.441 local terms energy: -70.899757 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -8.090 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -185.044449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044449 (E_RNA) where: Base-Base interactions energy: -117.552 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.154 local terms energy: -67.338656 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -112.985112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.985112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.985112 (E_RNA) where: Base-Base interactions energy: -46.033 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.332 local terms energy: -66.619937 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -389.703908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703908 (E_RNA) where: Base-Base interactions energy: -272.477 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.298 local terms energy: -116.928728 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -15.833 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: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -361.121693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.121693 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -107.189 Base-Backbone interact. energy: -0.197 local terms energy: -116.111898 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -362.956538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.956538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.956538 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -103.157 Base-Backbone interact. energy: 0.299 local terms energy: -110.825488 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -358.017573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.017573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.017573 (E_RNA) where: Base-Base interactions energy: -245.670 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.274 local terms energy: -112.073637 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.786 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -303.192437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.192437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.192437 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -94.482 Base-Backbone interact. energy: -2.354 local terms energy: -93.257063 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -260.987822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.987822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.987822 (E_RNA) where: Base-Base interactions energy: -155.582 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.088 local terms energy: -105.318446 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -21.436 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -301.456119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.456119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.456119 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -88.194 Base-Backbone interact. energy: 0.517 local terms energy: -95.681172 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -15.096 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -188.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.009718 (E_RNA) where: Base-Base interactions energy: -116.246 where: short stacking energy: -54.295 Base-Backbone interact. energy: -0.302 local terms energy: -71.462003 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -177.760457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.760457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.760457 (E_RNA) where: Base-Base interactions energy: -98.207 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.217 local terms energy: -79.336089 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -102.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.717531 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.311 local terms energy: -57.272164 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -382.406407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.406407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.406407 (E_RNA) where: Base-Base interactions energy: -271.099 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.272 local terms energy: -111.035211 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -368.697096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697096 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.091 local terms energy: -117.213103 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -359.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293865 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.405 local terms energy: -113.249577 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.956 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -361.594916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.594916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.594916 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -94.911 Base-Backbone interact. energy: -0.167 local terms energy: -110.917981 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -316.027352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.027352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.027352 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.120 local terms energy: -94.566710 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -327.383432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.383432 (E_RNA) where: Base-Base interactions energy: -228.378 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.193 local terms energy: -98.812143 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -262.938144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.938144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.938144 (E_RNA) where: Base-Base interactions energy: -162.438 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.555 local terms energy: -99.945058 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -206.921807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.921807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.921807 (E_RNA) where: Base-Base interactions energy: -128.966 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.569 local terms energy: -77.386815 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -212.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.184845 (E_RNA) where: Base-Base interactions energy: -121.909 where: short stacking energy: -54.573 Base-Backbone interact. energy: 0.002 local terms energy: -90.278140 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -12.932 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: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -127.469170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.469170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.469170 (E_RNA) where: Base-Base interactions energy: -49.362 where: short stacking energy: -43.268 Base-Backbone interact. energy: -0.033 local terms energy: -78.073348 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -384.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.036843 (E_RNA) where: Base-Base interactions energy: -274.003 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.741 local terms energy: -109.292692 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -27.863 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -376.042009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.042009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.042009 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.249 local terms energy: -113.134654 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -366.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.929867 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.714 local terms energy: -99.091417 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -350.315529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315529 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.353 local terms energy: -103.818334 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -332.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164212 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.048 local terms energy: -108.879214 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -330.250115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250115 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.555 local terms energy: -113.101552 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -258.845527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845527 (E_RNA) where: Base-Base interactions energy: -156.420 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.186 local terms energy: -102.239347 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -8.021 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -202.760074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.760074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.760074 (E_RNA) where: Base-Base interactions energy: -127.986 where: short stacking energy: -59.158 Base-Backbone interact. energy: 0.555 local terms energy: -75.328904 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -120.569660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.569660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.569660 (E_RNA) where: Base-Base interactions energy: -44.518 where: short stacking energy: -41.729 Base-Backbone interact. energy: -0.345 local terms energy: -75.707191 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -211.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.412930 (E_RNA) where: Base-Base interactions energy: -122.994 where: short stacking energy: -77.454 Base-Backbone interact. energy: -0.216 local terms energy: -88.203392 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -387.130807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.130807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.130807 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.187 local terms energy: -118.413322 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -369.968998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968998 (E_RNA) where: Base-Base interactions energy: -258.949 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.026 local terms energy: -110.993617 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -16.861 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: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -376.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858722 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -107.168 Base-Backbone interact. energy: 0.658 local terms energy: -107.710980 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -340.917482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917482 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.306 local terms energy: -104.670574 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -27.863 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -333.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.526816 (E_RNA) where: Base-Base interactions energy: -221.066 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.044 local terms energy: -112.416547 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -29.389 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -348.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257698 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -108.827 Base-Backbone interact. energy: 0.642 local terms energy: -108.492000 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -25.796 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -272.978553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.978553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.978553 (E_RNA) where: Base-Base interactions energy: -173.846 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.702 local terms energy: -98.429918 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -207.196761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.196761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.196761 (E_RNA) where: Base-Base interactions energy: -121.556 where: short stacking energy: -67.286 Base-Backbone interact. energy: -1.497 local terms energy: -84.143153 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -10.658 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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -166.485686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.485686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.485686 (E_RNA) where: Base-Base interactions energy: -87.621 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.031 local terms energy: -78.833258 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -204.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.263320 (E_RNA) where: Base-Base interactions energy: -116.418 where: short stacking energy: -55.227 Base-Backbone interact. energy: -0.335 local terms energy: -87.510510 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -383.190041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.190041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190041 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.212 local terms energy: -118.894086 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -369.269630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269630 (E_RNA) where: Base-Base interactions energy: -244.676 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.190 local terms energy: -124.404063 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.090 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -372.855257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.855257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855257 (E_RNA) where: Base-Base interactions energy: -256.291 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.151 local terms energy: -116.413648 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -30.724 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -335.632830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.632830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.632830 (E_RNA) where: Base-Base interactions energy: -230.592 where: short stacking energy: -97.759 Base-Backbone interact. energy: -0.388 local terms energy: -104.652544 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -340.457181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.457181 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.540 local terms energy: -106.013796 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.293 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: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -316.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.086625 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.317 local terms energy: -99.374405 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -258.447553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.447553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.447553 (E_RNA) where: Base-Base interactions energy: -172.787 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.465 local terms energy: -85.195490 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -213.403625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.403625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.403625 (E_RNA) where: Base-Base interactions energy: -127.283 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.258 local terms energy: -85.862854 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -11.533 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -230.317464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.317464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.317464 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.377 local terms energy: -80.978150 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -10.647 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -119.063899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.063899 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -42.264 Base-Backbone interact. energy: -0.356 local terms energy: -76.444329 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -378.848238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.848238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848238 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -103.851 Base-Backbone interact. energy: -0.484 local terms energy: -112.421318 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -386.039957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.039957 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -105.897 Base-Backbone interact. energy: 1.103 local terms energy: -118.113021 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -31.238 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: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -359.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579177 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.489 local terms energy: -115.634365 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -344.289042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.289042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.289042 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -98.343 Base-Backbone interact. energy: 0.281 local terms energy: -115.847893 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -12.438 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: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -333.595409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.595409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595409 (E_RNA) where: Base-Base interactions energy: -228.956 where: short stacking energy: -102.849 Base-Backbone interact. energy: -0.157 local terms energy: -104.481841 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -298.181406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.181406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181406 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.293 local terms energy: -86.754573 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -13.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -309.009617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.009617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009617 (E_RNA) where: Base-Base interactions energy: -207.352 where: short stacking energy: -96.996 Base-Backbone interact. energy: -0.010 local terms energy: -101.647978 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.032 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: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -245.228647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.228647 (E_RNA) where: Base-Base interactions energy: -151.850 where: short stacking energy: -68.142 Base-Backbone interact. energy: 0.124 local terms energy: -93.502586 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -185.521901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.521901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521901 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.081 local terms energy: -70.579543 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -112.195873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.195873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.195873 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -38.703 Base-Backbone interact. energy: 0.441 local terms energy: -63.547411 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/16779_5_TR-c3b2f90e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -384.630169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.630169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.630169 (E_RNA) where: Base-Base interactions energy: -270.228 where: short stacking energy: -107.658 Base-Backbone interact. energy: -1.186 local terms energy: -113.216505 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.315 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: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -386.520295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.520295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.520295 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.242 local terms energy: -116.366917 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -366.348849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.348849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.348849 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -97.696 Base-Backbone interact. energy: 0.388 local terms energy: -106.682983 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -370.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465096 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.890 local terms energy: -118.780507 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -341.197807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.197807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.197807 (E_RNA) where: Base-Base interactions energy: -230.552 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.058 local terms energy: -110.587238 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -311.162577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.162577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.162577 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.717 local terms energy: -97.657150 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -23.363 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: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -290.037678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.037678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.037678 (E_RNA) where: Base-Base interactions energy: -193.841 where: short stacking energy: -82.343 Base-Backbone interact. energy: -1.388 local terms energy: -94.808706 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.490 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -307.256072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.256072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.256072 (E_RNA) where: Base-Base interactions energy: -217.445 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.196 local terms energy: -89.615104 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -15.859 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -118.548010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.548010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.548010 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -37.183 Base-Backbone interact. energy: 0.140 local terms energy: -74.373926 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -4.286 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -173.511788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.511788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.511788 (E_RNA) where: Base-Base interactions energy: -101.618 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.037 local terms energy: -71.856806 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -8.361 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONEDONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -370.673679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.673679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.673679 (E_RNA) where: Base-Base interactions energy: -255.327 where: short stacking energy: -105.552 Base-Backbone interact. energy: -0.069 local terms energy: -115.278025 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.288 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -385.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.715649 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.374 local terms energy: -122.041822 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -32.251 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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -344.151544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.151544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.151544 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -96.616 Base-Backbone interact. energy: 1.073 local terms energy: -104.350542 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -349.807621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.807621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.807621 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.410 local terms energy: -116.272155 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.319 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: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -350.027810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.027810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.027810 (E_RNA) where: Base-Base interactions energy: -241.085 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.406 local terms energy: -108.536348 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -295.743368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.743368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.743368 (E_RNA) where: Base-Base interactions energy: -196.363 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.822 local terms energy: -98.558305 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -302.840691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.840691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.840691 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -82.008 Base-Backbone interact. energy: -0.773 local terms energy: -104.551986 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -20.766 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: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -317.922534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.922534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.922534 (E_RNA) where: Base-Base interactions energy: -210.217 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.217 local terms energy: -107.488828 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -118.789103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.789103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.789103 (E_RNA) where: Base-Base interactions energy: -62.270 where: short stacking energy: -46.942 Base-Backbone interact. energy: 1.936 local terms energy: -58.455452 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -1.006 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -182.684339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.684339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.684339 (E_RNA) where: Base-Base interactions energy: -96.494 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.018 local terms energy: -86.172228 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -13.956 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21434221 moves confirmed later: 25161599 all moves confirmed: 46595820 percent of confirmed moves: 5.824478 current total energy: -314.434253 recalc. total energy: -314.434253 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17730832 moves confirmed later: 20136593 all moves confirmed: 37867425 percent of confirmed moves: 4.733428 current total energy: -321.334742 recalc. total energy: -321.334742 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20533501 moves confirmed later: 23845784 all moves confirmed: 44379285 percent of confirmed moves: 5.547411 current total energy: -303.326096 recalc. total energy: -303.326096 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20211116 moves confirmed later: 23249274 all moves confirmed: 43460390 percent of confirmed moves: 5.432549 current total energy: -316.813206 recalc. total energy: -316.813206 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20781781 moves confirmed later: 24458813 all moves confirmed: 45240594 percent of confirmed moves: 5.655074 current total energy: -290.838700 recalc. total energy: -290.838700 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21848392 moves confirmed later: 25545266 all moves confirmed: 47393658 percent of confirmed moves: 5.924207 current total energy: -248.926124 recalc. total energy: -248.926124 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 27548875 moves confirmed later: 32905686 all moves confirmed: 60454561 percent of confirmed moves: 7.556820 current total energy: -264.155724 recalc. total energy: -264.155724 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 23041787 moves confirmed later: 27063805 all moves confirmed: 50105592 percent of confirmed moves: 6.263199 current total energy: -258.120315 recalc. total energy: -258.120315 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 38102218 moves confirmed later: 46822291 all moves confirmed: 84924509 percent of confirmed moves: 10.615564 current total energy: -136.046085 recalc. total energy: -136.046085 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31943052 moves confirmed later: 38845058 all moves confirmed: 70788110 percent of confirmed moves: 8.848514 current total energy: -67.237681 recalc. total energy: -67.237681 Time of doing 8000000 iterations: 4533.607 seconds