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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/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-7d5b655b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-7d5b655b/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -199.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502187 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.086 local terms energy: -109.010105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -214.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007232 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.005 local terms energy: -115.210123 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327902 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.678 local terms energy: -91.300462 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -160.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.265667 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.424 local terms energy: -85.246311 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -179.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438896 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -63.236 Base-Backbone interact. energy: 0.584 local terms energy: -100.407427 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562189 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.214 local terms energy: -83.821762 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128457 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.141 local terms energy: -89.412080 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821378 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.164 local terms energy: -62.816969 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256673 (E_RNA) where: Base-Base interactions energy: -4.564 where: short stacking energy: -4.564 Base-Backbone interact. energy: -0.000 local terms energy: -119.692144 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -125.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661190 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -201.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512192 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.122 local terms energy: -108.463360 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -233.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.168465 (E_RNA) where: Base-Base interactions energy: -123.095 where: short stacking energy: -88.963 Base-Backbone interact. energy: 0.140 local terms energy: -110.213687 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -202.438079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438079 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.143 local terms energy: -98.616377 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -217.523980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523980 (E_RNA) where: Base-Base interactions energy: -127.755 where: short stacking energy: -73.642 Base-Backbone interact. energy: -0.927 local terms energy: -88.841979 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -188.498656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.498656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.498656 (E_RNA) where: Base-Base interactions energy: -93.105 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.635 local terms energy: -94.759540 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.925122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925122 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.036 local terms energy: -76.185599 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670562 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.552 local terms energy: -84.837791 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -152.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363905 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.048 local terms energy: -72.327125 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997961 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -42.298 Base-Backbone interact. energy: 1.883 local terms energy: -69.440703 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930500 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.200 local terms energy: -112.733535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -257.423351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.423351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.423351 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.645 local terms energy: -106.388123 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -217.379883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379883 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -59.152 Base-Backbone interact. energy: -1.658 local terms energy: -89.175552 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -173.261500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.261500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.261500 (E_RNA) where: Base-Base interactions energy: -82.510 where: short stacking energy: -55.969 Base-Backbone interact. energy: 0.847 local terms energy: -91.598193 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -206.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200032 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.765 local terms energy: -79.992705 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -156.433475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.433475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.433475 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.162 local terms energy: -95.777079 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -122.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566064 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.875 local terms energy: -69.071991 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -119.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560553 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.163 local terms energy: -76.480356 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -262.366990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.366990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.366990 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.023 local terms energy: -98.420313 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -280.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.064711 (E_RNA) where: Base-Base interactions energy: -172.449 where: short stacking energy: -95.288 Base-Backbone interact. energy: 0.298 local terms energy: -107.913662 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -241.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386217 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.030 local terms energy: -97.956195 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -251.026136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.026136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.026136 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.372 local terms energy: -81.004049 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -136.686841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.686841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.686841 (E_RNA) where: Base-Base interactions energy: -61.702 where: short stacking energy: -52.535 Base-Backbone interact. energy: -0.226 local terms energy: -74.758840 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -139.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990694 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.295 local terms energy: -84.488698 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -121.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075472 (E_RNA) where: Base-Base interactions energy: -51.004 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.044 local terms energy: -70.027799 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.077092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077092 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -39.102 Base-Backbone interact. energy: 0.200 local terms energy: -73.175169 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -329.828238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828238 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.091 local terms energy: -124.152446 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -279.896299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.896299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896299 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -96.405 Base-Backbone interact. energy: 0.175 local terms energy: -105.404042 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416508 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.561 local terms energy: -84.511058 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919399 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.206 local terms energy: -90.212634 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -259.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.654423 (E_RNA) where: Base-Base interactions energy: -170.957 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.661 local terms energy: -88.036757 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -245.974272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.974272 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -87.173 Base-Backbone interact. energy: 1.009 local terms energy: -94.295623 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -145.185668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.185668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.185668 (E_RNA) where: Base-Base interactions energy: -59.199 where: short stacking energy: -42.084 Base-Backbone interact. energy: -1.180 local terms energy: -84.806054 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -121.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.868469 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.569 local terms energy: -75.719624 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -134.369817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.369817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.369817 (E_RNA) where: Base-Base interactions energy: -52.242 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.049 local terms energy: -82.078161 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -324.047234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.047234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.047234 (E_RNA) where: Base-Base interactions energy: -211.570 where: short stacking energy: -117.602 Base-Backbone interact. energy: 0.125 local terms energy: -112.601953 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332425 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.872 local terms energy: -110.067201 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -281.160186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.160186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.160186 (E_RNA) where: Base-Base interactions energy: -172.445 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.344 local terms energy: -108.371395 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.923651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923651 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.131 local terms energy: -107.155034 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -254.144931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144931 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -76.659 Base-Backbone interact. energy: 1.382 local terms energy: -95.874965 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -233.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592667 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -65.467 Base-Backbone interact. energy: -1.779 local terms energy: -101.680183 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -145.083086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.083086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.083086 (E_RNA) where: Base-Base interactions energy: -61.107 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.133 local terms energy: -83.843281 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -170.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632858 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -60.019 Base-Backbone interact. energy: -0.195 local terms energy: -79.081779 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -317.574405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.574405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.574405 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.339 local terms energy: -116.586978 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -311.196387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.196387 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -88.864 Base-Backbone interact. energy: -0.636 local terms energy: -107.987782 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -327.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.067322 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.204 local terms energy: -103.216155 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -242.307094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307094 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -75.086 Base-Backbone interact. energy: -1.391 local terms energy: -85.975698 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573006 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.288 local terms energy: -97.868463 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -255.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448729 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.969 local terms energy: -85.495877 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -143.034324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.034324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034324 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.546 local terms energy: -80.856302 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -134.272078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.272078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.272078 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.205 local terms energy: -81.037634 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -6.523 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: 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.972071 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -108.627 Base-Backbone interact. energy: -1.166 local terms energy: -117.532781 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -331.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890073 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.151 local terms energy: -107.524698 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -305.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.186771 (E_RNA) where: Base-Base interactions energy: -199.035 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.581 local terms energy: -105.570149 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -244.924062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.924062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.924062 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.165 local terms energy: -98.089492 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -241.100002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.100002 (E_RNA) where: Base-Base interactions energy: -155.862 where: short stacking energy: -83.068 Base-Backbone interact. energy: 0.451 local terms energy: -85.688716 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -16.849 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: 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -141.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.405812 (E_RNA) where: Base-Base interactions energy: -60.850 where: short stacking energy: -53.947 Base-Backbone interact. energy: -1.112 local terms energy: -79.443093 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -8.495 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: 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -118.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.684763 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.204 local terms energy: -60.094403 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -117.195664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.195664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.195664 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -35.787 Base-Backbone interact. energy: 0.441 local terms energy: -72.904598 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -340.764254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764254 (E_RNA) where: Base-Base interactions energy: -225.909 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.713 local terms energy: -114.142199 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -316.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.681158 (E_RNA) where: Base-Base interactions energy: -214.213 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.740 local terms energy: -101.728117 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -317.544121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.544121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.544121 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.333 local terms energy: -116.077343 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -251.414327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.414327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.414327 (E_RNA) where: Base-Base interactions energy: -158.083 where: short stacking energy: -88.742 Base-Backbone interact. energy: 2.435 local terms energy: -95.766838 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -207.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306468 (E_RNA) where: Base-Base interactions energy: -126.183 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.613 local terms energy: -80.509862 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -168.731444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.731444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.731444 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.294 local terms energy: -77.046782 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -124.222991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222991 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -43.691 Base-Backbone interact. energy: 1.074 local terms energy: -74.722702 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -14.692 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -112.465346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.465346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.465346 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.007 local terms energy: -69.676662 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -372.956291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956291 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.130 local terms energy: -118.148652 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -307.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.357191 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.418 local terms energy: -101.797217 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -318.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359928 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -93.302 Base-Backbone interact. energy: 0.174 local terms energy: -114.487447 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -300.392678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392678 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.016 local terms energy: -116.632261 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -237.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.719188 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.666 local terms energy: -98.665581 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -194.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.989010 (E_RNA) where: Base-Base interactions energy: -120.527 where: short stacking energy: -54.918 Base-Backbone interact. energy: 1.440 local terms energy: -75.901610 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -6.601 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -197.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656615 (E_RNA) where: Base-Base interactions energy: -112.357 where: short stacking energy: -72.850 Base-Backbone interact. energy: 0.080 local terms energy: -85.379460 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.254 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: 11 Temperature: 1.250000 Total energy: -129.918613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.918613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.918613 (E_RNA) where: Base-Base interactions energy: -59.013 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.316 local terms energy: -70.589516 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -20.265 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: 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -310.816093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.816093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.816093 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.345 local terms energy: -103.609024 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -301.217982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.217982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.217982 (E_RNA) where: Base-Base interactions energy: -184.096 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.449 local terms energy: -116.672519 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -292.818118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.818118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.818118 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.836 local terms energy: -102.065214 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -259.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.389740 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.511 local terms energy: -90.005207 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -19.340 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: 12 Temperature: 1.150000 Total energy: -164.996855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.996855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.996855 (E_RNA) where: Base-Base interactions energy: -81.340 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.464 local terms energy: -83.193022 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -199.799313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.799313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.799313 (E_RNA) where: Base-Base interactions energy: -112.296 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.495 local terms energy: -87.008144 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -19.519 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: 12 Temperature: 1.250000 Total energy: -136.491736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.491736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.491736 (E_RNA) where: Base-Base interactions energy: -60.023 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.531 local terms energy: -75.937716 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -7.551 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.870449 (E_RNA) where: Base-Base interactions energy: -43.318 where: short stacking energy: -38.087 Base-Backbone interact. energy: 0.826 local terms energy: -74.377903 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -18.715 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.050272 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -36.995 Base-Backbone interact. energy: -1.170 local terms energy: -66.880275 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -368.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092714 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -109.020 Base-Backbone interact. energy: -0.020 local terms energy: -127.810338 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -320.757559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757559 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.239 local terms energy: -115.665049 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -319.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853217 (E_RNA) where: Base-Base interactions energy: -211.214 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.273 local terms energy: -108.365737 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -303.825286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825286 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.003 local terms energy: -112.820807 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -249.564976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.564976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564976 (E_RNA) where: Base-Base interactions energy: -164.492 where: short stacking energy: -73.794 Base-Backbone interact. energy: -0.852 local terms energy: -84.220809 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -207.892756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.892756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.892756 (E_RNA) where: Base-Base interactions energy: -114.860 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.156 local terms energy: -92.876874 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -162.323449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.323449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.323449 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.285 local terms energy: -88.926095 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -128.435785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.435785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435785 (E_RNA) where: Base-Base interactions energy: -50.647 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.065 local terms energy: -77.723307 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -128.157506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.157506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.157506 (E_RNA) where: Base-Base interactions energy: -61.049 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.394 local terms energy: -66.714325 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -3.527 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -101.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.888390 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -34.019 Base-Backbone interact. energy: 1.503 local terms energy: -69.148227 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -361.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.481257 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.136 local terms energy: -117.667706 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -321.835122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.835122 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.458 local terms energy: -122.724956 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -304.647835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.647835 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.843 local terms energy: -110.507464 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -292.839709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.839709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.839709 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -84.360 Base-Backbone interact. energy: -1.350 local terms energy: -95.745520 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -198.966925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.966925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.966925 (E_RNA) where: Base-Base interactions energy: -108.161 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.289 local terms energy: -90.517640 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -235.775268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775268 (E_RNA) where: Base-Base interactions energy: -148.315 where: short stacking energy: -70.165 Base-Backbone interact. energy: 0.166 local terms energy: -87.626320 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -138.762653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.762653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.762653 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -54.233 Base-Backbone interact. energy: 1.913 local terms energy: -70.739434 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -2.703 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -185.248828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.248828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.248828 (E_RNA) where: Base-Base interactions energy: -103.123 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.060 local terms energy: -82.065459 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -124.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.288061 (E_RNA) where: Base-Base interactions energy: -39.657 where: short stacking energy: -37.677 Base-Backbone interact. energy: -0.198 local terms energy: -84.433033 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -13.750 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -118.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555973 (E_RNA) where: Base-Base interactions energy: -37.227 where: short stacking energy: -37.227 Base-Backbone interact. energy: 1.322 local terms energy: -82.650680 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -317.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.584779 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -101.569 Base-Backbone interact. energy: -1.409 local terms energy: -120.550485 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -307.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.574075 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -104.747 Base-Backbone interact. energy: -0.003 local terms energy: -114.256341 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -288.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.634163 (E_RNA) where: Base-Base interactions energy: -189.628 where: short stacking energy: -77.665 Base-Backbone interact. energy: 0.888 local terms energy: -99.894201 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -228.795740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.795740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.795740 (E_RNA) where: Base-Base interactions energy: -129.093 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.008 local terms energy: -99.694505 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -12.302 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -248.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.932765 (E_RNA) where: Base-Base interactions energy: -155.141 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.989 local terms energy: -92.803203 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -187.260735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.260735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.260735 (E_RNA) where: Base-Base interactions energy: -104.513 where: short stacking energy: -57.684 Base-Backbone interact. energy: 0.092 local terms energy: -82.840035 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -205.741505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.741505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.741505 (E_RNA) where: Base-Base interactions energy: -114.966 where: short stacking energy: -59.866 Base-Backbone interact. energy: -0.148 local terms energy: -90.627952 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -114.374616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374616 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.065 local terms energy: -66.431221 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -122.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.130514 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.405 local terms energy: -65.791749 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -312.821250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.821250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.821250 (E_RNA) where: Base-Base interactions energy: -202.580 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.410 local terms energy: -109.830833 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -310.805558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.805558 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.343 local terms energy: -109.585874 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -25.025 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -315.936799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936799 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.108 local terms energy: -120.572973 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -233.071407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.071407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.071407 (E_RNA) where: Base-Base interactions energy: -132.234 where: short stacking energy: -70.423 Base-Backbone interact. energy: -0.549 local terms energy: -100.288257 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -209.576431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.576431 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.007 local terms energy: -93.782211 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -21.493 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -160.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.655894 (E_RNA) where: Base-Base interactions energy: -82.600 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.930 local terms energy: -77.126264 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -16.002 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -125.127928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.127928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.127928 (E_RNA) where: Base-Base interactions energy: -61.558 where: short stacking energy: -45.421 Base-Backbone interact. energy: 0.483 local terms energy: -64.052987 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -4.605 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -132.159386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.159386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159386 (E_RNA) where: Base-Base interactions energy: -56.481 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.277 local terms energy: -75.401308 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -118.734011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.734011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.734011 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.109 local terms energy: -73.069438 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -7.502 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -367.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644686 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.141 local terms energy: -120.452226 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -313.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.136157 (E_RNA) where: Base-Base interactions energy: -207.276 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.592 local terms energy: -105.267696 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.125 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -312.073650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.073650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073650 (E_RNA) where: Base-Base interactions energy: -200.195 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.013 local terms energy: -111.865572 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.893 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: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -285.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.632819 (E_RNA) where: Base-Base interactions energy: -172.280 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.316 local terms energy: -113.036956 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.319 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -236.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.760472 (E_RNA) where: Base-Base interactions energy: -155.915 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.724 local terms energy: -80.121123 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -187.544540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.544540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.544540 (E_RNA) where: Base-Base interactions energy: -97.271 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.122 local terms energy: -90.151777 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -193.938079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.938079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938079 (E_RNA) where: Base-Base interactions energy: -97.530 where: short stacking energy: -64.926 Base-Backbone interact. energy: -0.087 local terms energy: -96.320906 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -15.099 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -123.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.115598 (E_RNA) where: Base-Base interactions energy: -49.133 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.879 local terms energy: -73.104213 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -8.115 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: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -157.841336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.841336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.841336 (E_RNA) where: Base-Base interactions energy: -97.193 where: short stacking energy: -49.718 Base-Backbone interact. energy: 2.458 local terms energy: -63.106153 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -8.093 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -106.562646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562646 (E_RNA) where: Base-Base interactions energy: -41.658 where: short stacking energy: -40.654 Base-Backbone interact. energy: -0.184 local terms energy: -64.721089 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -375.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527870 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.066 local terms energy: -121.423085 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -323.141499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.141499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141499 (E_RNA) where: Base-Base interactions energy: -218.566 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.313 local terms energy: -104.262780 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.413 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -310.166762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.166762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.166762 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -91.811 Base-Backbone interact. energy: 0.228 local terms energy: -106.549585 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -298.691484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691484 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -95.004 Base-Backbone interact. energy: 0.565 local terms energy: -114.966361 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -249.380081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.380081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.380081 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.935 local terms energy: -86.785745 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -15.002 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: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -195.210888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.210888 (E_RNA) where: Base-Base interactions energy: -98.805 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.238 local terms energy: -96.168427 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -178.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.479560 (E_RNA) where: Base-Base interactions energy: -97.149 where: short stacking energy: -60.281 Base-Backbone interact. energy: -1.794 local terms energy: -79.537072 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -117.498080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.498080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.498080 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -35.117 Base-Backbone interact. energy: -0.096 local terms energy: -82.285341 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -151.531938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.531938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.531938 (E_RNA) where: Base-Base interactions energy: -68.302 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.431 local terms energy: -82.798597 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -4.542 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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -101.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.833631 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -25.704 Base-Backbone interact. energy: 2.742 local terms energy: -63.603817 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: 2.691 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: 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -327.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209788 (E_RNA) where: Base-Base interactions energy: -214.790 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.687 local terms energy: -111.733135 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.033 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -282.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.633842 (E_RNA) where: Base-Base interactions energy: -171.891 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.203 local terms energy: -110.539350 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.230 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -268.596089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.596089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.596089 (E_RNA) where: Base-Base interactions energy: -170.957 where: short stacking energy: -80.611 Base-Backbone interact. energy: 1.052 local terms energy: -98.691488 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -278.008320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.008320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.008320 (E_RNA) where: Base-Base interactions energy: -184.685 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.256 local terms energy: -93.067350 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -208.932190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.932190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.932190 (E_RNA) where: Base-Base interactions energy: -118.826 where: short stacking energy: -70.501 Base-Backbone interact. energy: -1.289 local terms energy: -88.816264 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -186.051671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.051671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.051671 (E_RNA) where: Base-Base interactions energy: -88.647 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.849 local terms energy: -96.555676 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -12.221 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -132.729384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.729384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.729384 (E_RNA) where: Base-Base interactions energy: -60.965 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.181 local terms energy: -71.582946 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -146.221133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.221133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.221133 (E_RNA) where: Base-Base interactions energy: -73.809 where: short stacking energy: -44.385 Base-Backbone interact. energy: -0.250 local terms energy: -72.162467 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -0.161 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -147.773617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.773617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773617 (E_RNA) where: Base-Base interactions energy: -82.163 where: short stacking energy: -40.367 Base-Backbone interact. energy: 1.891 local terms energy: -67.501766 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -328.760192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.760192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.760192 (E_RNA) where: Base-Base interactions energy: -215.926 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.474 local terms energy: -112.360398 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -304.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.275056 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -91.284 Base-Backbone interact. energy: -0.380 local terms energy: -109.920802 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -249.943033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.943033 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -75.465 Base-Backbone interact. energy: 0.373 local terms energy: -86.528821 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -264.386682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.386682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.386682 (E_RNA) where: Base-Base interactions energy: -171.634 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.870 local terms energy: -91.882732 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -18.685 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: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -199.823659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.823659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.823659 (E_RNA) where: Base-Base interactions energy: -117.435 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.293 local terms energy: -82.096445 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -11.601 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -160.588743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.588743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.588743 (E_RNA) where: Base-Base interactions energy: -83.591 where: short stacking energy: -56.024 Base-Backbone interact. energy: 0.787 local terms energy: -77.784935 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.820 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -131.322256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322256 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.134 local terms energy: -80.207500 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -6.429 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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -249.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.738555 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.047 local terms energy: -86.120291 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -111.253077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253077 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.314 local terms energy: -67.699705 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -323.269834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.269834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.269834 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -87.670 Base-Backbone interact. energy: -1.484 local terms energy: -109.680251 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -302.336146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.336146 (E_RNA) where: Base-Base interactions energy: -190.689 where: short stacking energy: -93.540 Base-Backbone interact. energy: 0.377 local terms energy: -112.023346 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -12.732 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -285.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205927 (E_RNA) where: Base-Base interactions energy: -186.324 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.719 local terms energy: -98.162948 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -247.083802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.083802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.083802 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -83.723 Base-Backbone interact. energy: 0.287 local terms energy: -97.861011 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -15.080 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -179.379221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.379221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.379221 (E_RNA) where: Base-Base interactions energy: -94.171 where: short stacking energy: -55.721 Base-Backbone interact. energy: 1.572 local terms energy: -86.780197 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -197.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.457315 (E_RNA) where: Base-Base interactions energy: -113.057 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.242 local terms energy: -84.158247 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -258.712410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.712410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.712410 (E_RNA) where: Base-Base interactions energy: -168.028 where: short stacking energy: -72.402 Base-Backbone interact. energy: -0.115 local terms energy: -90.569213 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -13.119 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: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -118.575088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.575088 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.624 local terms energy: -76.722306 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -152.007462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.007462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.007462 (E_RNA) where: Base-Base interactions energy: -77.688 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.222 local terms energy: -74.098283 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -376.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318623 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.225 local terms energy: -129.923048 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -324.520575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.520575 (E_RNA) where: Base-Base interactions energy: -222.626 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.748 local terms energy: -101.147014 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -301.399798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.399798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399798 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -100.096 Base-Backbone interact. energy: 0.020 local terms energy: -119.185556 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -20.646 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -292.384839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.384839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.384839 (E_RNA) where: Base-Base interactions energy: -189.291 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.036 local terms energy: -103.057473 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -252.569490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.569490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.569490 (E_RNA) where: Base-Base interactions energy: -157.343 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.565 local terms energy: -94.661061 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -209.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075218 (E_RNA) where: Base-Base interactions energy: -120.184 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.767 local terms energy: -88.124915 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -290.617685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.617685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.617685 (E_RNA) where: Base-Base interactions energy: -187.222 where: short stacking energy: -85.479 Base-Backbone interact. energy: -0.438 local terms energy: -102.958164 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -180.906442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.906442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.906442 (E_RNA) where: Base-Base interactions energy: -92.907 where: short stacking energy: -53.758 Base-Backbone interact. energy: 0.266 local terms energy: -88.265150 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -111.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851244 (E_RNA) where: Base-Base interactions energy: -31.578 where: short stacking energy: -24.747 Base-Backbone interact. energy: -0.017 local terms energy: -80.256819 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -116.430255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.430255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.430255 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -36.742 Base-Backbone interact. energy: 0.809 local terms energy: -80.498194 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -365.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477966 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.086 local terms energy: -115.229005 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -324.984122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984122 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.817 local terms energy: -103.399721 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -291.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.507648 (E_RNA) where: Base-Base interactions energy: -182.213 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.006 local terms energy: -109.288548 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -300.631481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.631481 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.940 local terms energy: -108.532263 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -254.442620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442620 (E_RNA) where: Base-Base interactions energy: -162.581 where: short stacking energy: -78.178 Base-Backbone interact. energy: 0.091 local terms energy: -91.952429 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -325.563348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.563348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.563348 (E_RNA) where: Base-Base interactions energy: -228.601 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.256 local terms energy: -96.705957 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -197.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.432940 (E_RNA) where: Base-Base interactions energy: -104.901 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.376 local terms energy: -92.155220 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -20.405 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -191.843578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.843578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.843578 (E_RNA) where: Base-Base interactions energy: -114.026 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.334 local terms energy: -77.483394 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -12.881 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -115.435523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435523 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.340 local terms energy: -67.509975 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -118.078912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.078912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.078912 (E_RNA) where: Base-Base interactions energy: -63.825 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.974 local terms energy: -53.280664 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -9.817 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -369.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.374566 (E_RNA) where: Base-Base interactions energy: -248.427 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.257 local terms energy: -120.690558 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -326.079185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079185 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.371 local terms energy: -105.095672 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -302.088522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.088522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.088522 (E_RNA) where: Base-Base interactions energy: -198.098 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.495 local terms energy: -103.495184 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -19.229 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -309.146264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.146264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146264 (E_RNA) where: Base-Base interactions energy: -200.416 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.032 local terms energy: -108.698825 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -319.915806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915806 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -85.195 Base-Backbone interact. energy: -0.140 local terms energy: -101.203486 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -14.626 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -231.390346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.390346 (E_RNA) where: Base-Base interactions energy: -156.464 where: short stacking energy: -66.778 Base-Backbone interact. energy: -1.104 local terms energy: -73.821898 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -208.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.978669 (E_RNA) where: Base-Base interactions energy: -120.977 where: short stacking energy: -64.732 Base-Backbone interact. energy: -0.078 local terms energy: -87.923990 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -165.699278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.699278 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -55.919 Base-Backbone interact. energy: 1.071 local terms energy: -69.116723 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -9.492 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -108.248683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248683 (E_RNA) where: Base-Base interactions energy: -36.154 where: short stacking energy: -19.326 Base-Backbone interact. energy: -0.428 local terms energy: -71.666935 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -129.266952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.266952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.266952 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.211 local terms energy: -70.498305 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -360.259131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259131 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -116.558 Base-Backbone interact. energy: 0.236 local terms energy: -106.184152 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -335.392852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.392852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392852 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.874 local terms energy: -112.803235 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -307.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.124610 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.758 local terms energy: -110.881790 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -344.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143132 (E_RNA) where: Base-Base interactions energy: -233.534 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.299 local terms energy: -110.309841 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -12.532 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -298.671636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.671636 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.028 local terms energy: -104.638900 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -29.813 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: 25 Temperature: 1.150000 Total energy: -189.243613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.243613 (E_RNA) where: Base-Base interactions energy: -104.809 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.054 local terms energy: -84.380560 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -232.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952180 (E_RNA) where: Base-Base interactions energy: -136.698 where: short stacking energy: -62.851 Base-Backbone interact. energy: -2.102 local terms energy: -94.152959 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -15.541 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -133.084026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.084026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.084026 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.260 local terms energy: -73.974396 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -3.479 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: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -154.311956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.311956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.311956 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.222 local terms energy: -79.473190 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.243203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243203 (E_RNA) where: Base-Base interactions energy: -38.149 where: short stacking energy: -33.561 Base-Backbone interact. energy: 1.149 local terms energy: -70.242798 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -1.507 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -330.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.627857 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.595 local terms energy: -106.857518 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -367.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042881 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.004 local terms energy: -119.349564 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -358.443972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.443972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.443972 (E_RNA) where: Base-Base interactions energy: -247.127 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.469 local terms energy: -110.848152 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.478 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -284.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.464666 (E_RNA) where: Base-Base interactions energy: -181.311 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.026 local terms energy: -103.127880 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -295.577250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577250 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.050 local terms energy: -109.407425 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -238.381931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.381931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.381931 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -78.864 Base-Backbone interact. energy: 0.936 local terms energy: -90.741107 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -248.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.402478 (E_RNA) where: Base-Base interactions energy: -166.159 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.310 local terms energy: -81.932937 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -134.498197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.498197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.498197 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.436 local terms energy: -70.191578 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.556839 (E_RNA) where: Base-Base interactions energy: -47.349 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.486 local terms energy: -72.721778 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -1.634 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -162.837445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.837445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837445 (E_RNA) where: Base-Base interactions energy: -104.472 where: short stacking energy: -40.474 Base-Backbone interact. energy: -0.502 local terms energy: -57.863518 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: 4.041 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: 27 Temperature: 0.900000 Total energy: -331.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.250358 (E_RNA) where: Base-Base interactions energy: -220.928 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.754 local terms energy: -109.568473 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -20.400 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -361.000226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.000226 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.351 local terms energy: -114.180195 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -357.840193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840193 (E_RNA) where: Base-Base interactions energy: -234.520 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.241 local terms energy: -123.078663 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -303.656532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.656532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.656532 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -103.580 Base-Backbone interact. energy: -0.404 local terms energy: -104.717339 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -274.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.909208 (E_RNA) where: Base-Base interactions energy: -176.825 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.027 local terms energy: -98.057654 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -249.556736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.556736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.556736 (E_RNA) where: Base-Base interactions energy: -156.403 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.401 local terms energy: -92.752254 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -236.860139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860139 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.782 local terms energy: -96.610452 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -134.270725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270725 (E_RNA) where: Base-Base interactions energy: -60.499 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.258 local terms energy: -73.513908 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -164.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.455736 (E_RNA) where: Base-Base interactions energy: -83.728 where: short stacking energy: -49.676 Base-Backbone interact. energy: -1.098 local terms energy: -79.629479 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -7.126 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -129.796601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.796601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.796601 (E_RNA) where: Base-Base interactions energy: -54.602 where: short stacking energy: -44.775 Base-Backbone interact. energy: -0.211 local terms energy: -74.983388 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -363.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.995066 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.282 local terms energy: -115.023097 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -330.227535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.227535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.227535 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.747 local terms energy: -104.903950 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -353.853811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.853811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.853811 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.066 local terms energy: -110.103584 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -298.788258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.788258 (E_RNA) where: Base-Base interactions energy: -191.551 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.198 local terms energy: -107.039542 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -267.117596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.117596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.117596 (E_RNA) where: Base-Base interactions energy: -179.948 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.843 local terms energy: -86.326250 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -262.083754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.083754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.083754 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -74.926 Base-Backbone interact. energy: 0.249 local terms energy: -95.634575 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -17.045 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -203.892117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.892117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.892117 (E_RNA) where: Base-Base interactions energy: -127.027 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.328 local terms energy: -76.537694 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -5.131 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: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -140.706560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.706560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.706560 (E_RNA) where: Base-Base interactions energy: -55.811 where: short stacking energy: -50.376 Base-Backbone interact. energy: -1.319 local terms energy: -83.576474 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -105.737188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737188 (E_RNA) where: Base-Base interactions energy: -37.351 where: short stacking energy: -35.128 Base-Backbone interact. energy: 0.593 local terms energy: -68.979302 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -158.424370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.424370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.424370 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -46.033 Base-Backbone interact. energy: 1.803 local terms energy: -70.279060 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -3.045 tors. eta vs tors. theta energy: -7.169 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -369.648626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.648626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.648626 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -104.413 Base-Backbone interact. energy: -2.000 local terms energy: -109.460308 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -352.292884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.292884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292884 (E_RNA) where: Base-Base interactions energy: -244.276 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.398 local terms energy: -107.618869 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -309.631855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.631855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.631855 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -91.918 Base-Backbone interact. energy: 0.299 local terms energy: -100.171987 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -297.522926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.522926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.522926 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.181 local terms energy: -106.911076 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -292.844351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.844351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.844351 (E_RNA) where: Base-Base interactions energy: -183.862 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.055 local terms energy: -108.927425 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -12.085 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -261.830048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.830048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.830048 (E_RNA) where: Base-Base interactions energy: -163.841 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.056 local terms energy: -97.932794 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -17.391 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -212.914263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.914263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.914263 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -77.873 Base-Backbone interact. energy: -1.438 local terms energy: -76.037156 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -167.919051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.919051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.919051 (E_RNA) where: Base-Base interactions energy: -84.903 where: short stacking energy: -50.044 Base-Backbone interact. energy: -0.284 local terms energy: -82.732773 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -143.153809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.153809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153809 (E_RNA) where: Base-Base interactions energy: -77.174 where: short stacking energy: -48.592 Base-Backbone interact. energy: -1.265 local terms energy: -64.714417 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -114.819384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.819384 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -33.129 Base-Backbone interact. energy: 0.417 local terms energy: -67.478442 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: 0.886 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -366.705095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.705095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.705095 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.553 local terms energy: -115.904205 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -355.240307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.240307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.240307 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.474 local terms energy: -107.470489 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -326.077425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.077425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.077425 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.146 local terms energy: -108.260437 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -286.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.864960 (E_RNA) where: Base-Base interactions energy: -181.935 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.121 local terms energy: -104.809104 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -296.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180930 (E_RNA) where: Base-Base interactions energy: -193.994 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.081 local terms energy: -102.106205 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -252.629270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.629270 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.142 local terms energy: -101.846178 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -224.052986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.052986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052986 (E_RNA) where: Base-Base interactions energy: -132.747 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.217 local terms energy: -91.089282 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -156.169040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.169040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.169040 (E_RNA) where: Base-Base interactions energy: -94.175 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.280 local terms energy: -61.713347 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -114.977525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.977525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.977525 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.246 local terms energy: -73.682999 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -10.671 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: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -114.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.548361 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.491 local terms energy: -55.133117 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: 1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -369.872237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.872237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872237 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -116.629 Base-Backbone interact. energy: -1.245 local terms energy: -126.847006 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -332.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.052153 (E_RNA) where: Base-Base interactions energy: -217.304 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.538 local terms energy: -114.211040 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -350.068877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.068877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068877 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -93.451 Base-Backbone interact. energy: -0.398 local terms energy: -111.966828 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.992 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -282.695752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.695752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.695752 (E_RNA) where: Base-Base interactions energy: -185.569 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.946 local terms energy: -96.180931 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.070 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: 31 Temperature: 1.100000 Total energy: -294.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.766149 (E_RNA) where: Base-Base interactions energy: -182.743 where: short stacking energy: -86.632 Base-Backbone interact. energy: -0.065 local terms energy: -111.958620 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -253.485460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.485460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.485460 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.085 local terms energy: -94.131581 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -221.312106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.312106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.312106 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.030 local terms energy: -84.712152 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -16.643 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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -162.441663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.441663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.441663 (E_RNA) where: Base-Base interactions energy: -83.496 where: short stacking energy: -47.465 Base-Backbone interact. energy: -1.214 local terms energy: -77.731467 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -112.427271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.427271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.427271 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -42.424 Base-Backbone interact. energy: -0.332 local terms energy: -70.072129 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -2.510 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: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -117.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.387124 (E_RNA) where: Base-Base interactions energy: -53.797 where: short stacking energy: -37.927 Base-Backbone interact. energy: 0.526 local terms energy: -64.116319 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -369.762366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.762366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762366 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.088 local terms energy: -122.843219 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -333.131160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.131160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.131160 (E_RNA) where: Base-Base interactions energy: -226.792 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.089 local terms energy: -106.250896 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -346.378116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.378116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378116 (E_RNA) where: Base-Base interactions energy: -244.820 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.561 local terms energy: -100.997659 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -277.140950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140950 (E_RNA) where: Base-Base interactions energy: -173.817 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.519 local terms energy: -102.804759 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -18.108 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: 32 Temperature: 1.100000 Total energy: -287.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424572 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.464 local terms energy: -95.320363 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -266.335863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.335863 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.393 local terms energy: -99.646121 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -215.500109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.500109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500109 (E_RNA) where: Base-Base interactions energy: -137.229 where: short stacking energy: -71.275 Base-Backbone interact. energy: -1.188 local terms energy: -77.083196 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -15.195 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -162.449620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.449620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449620 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -61.019 Base-Backbone interact. energy: 0.132 local terms energy: -71.352291 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.345596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.345596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.345596 (E_RNA) where: Base-Base interactions energy: -48.335 where: short stacking energy: -45.714 Base-Backbone interact. energy: 0.972 local terms energy: -75.982157 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -121.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.864006 (E_RNA) where: Base-Base interactions energy: -51.388 where: short stacking energy: -41.433 Base-Backbone interact. energy: -0.081 local terms energy: -70.394906 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -12.324 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -372.837272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837272 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.645 local terms energy: -127.746515 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.610 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -363.514728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.514728 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -97.746 Base-Backbone interact. energy: -0.408 local terms energy: -111.701176 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -326.991578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991578 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -95.338 Base-Backbone interact. energy: -1.330 local terms energy: -97.022547 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -295.144645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.144645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.144645 (E_RNA) where: Base-Base interactions energy: -190.130 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.289 local terms energy: -104.725806 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -19.392 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -283.794533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.794533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.794533 (E_RNA) where: Base-Base interactions energy: -196.499 where: short stacking energy: -88.184 Base-Backbone interact. energy: 0.732 local terms energy: -88.027260 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -17.307 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: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -292.328471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328471 (E_RNA) where: Base-Base interactions energy: -187.198 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.028 local terms energy: -105.102713 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -28.949 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -206.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.296759 (E_RNA) where: Base-Base interactions energy: -124.305 where: short stacking energy: -61.911 Base-Backbone interact. energy: -0.706 local terms energy: -81.286427 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -123.197028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.197028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.197028 (E_RNA) where: Base-Base interactions energy: -61.293 where: short stacking energy: -35.703 Base-Backbone interact. energy: -0.360 local terms energy: -61.543634 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -120.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.435895 (E_RNA) where: Base-Base interactions energy: -56.304 where: short stacking energy: -50.989 Base-Backbone interact. energy: 1.921 local terms energy: -66.053116 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -115.498965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498965 (E_RNA) where: Base-Base interactions energy: -45.984 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.199 local terms energy: -69.316332 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -381.077562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.077562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077562 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.338 local terms energy: -122.717317 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.378 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -353.611543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.611543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.611543 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.667 local terms energy: -108.876550 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -322.463311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463311 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -76.070 Base-Backbone interact. energy: -0.573 local terms energy: -99.357329 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.710 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -310.653483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.653483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.653483 (E_RNA) where: Base-Base interactions energy: -199.240 where: short stacking energy: -98.050 Base-Backbone interact. energy: 0.567 local terms energy: -111.979782 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -13.045 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -294.814807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.814807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814807 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -90.852 Base-Backbone interact. energy: 0.877 local terms energy: -106.888628 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -280.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.773155 (E_RNA) where: Base-Base interactions energy: -180.140 where: short stacking energy: -89.357 Base-Backbone interact. energy: -1.077 local terms energy: -99.555482 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -23.416 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -207.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.985085 (E_RNA) where: Base-Base interactions energy: -123.238 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.125 local terms energy: -84.622231 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -134.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.553472 (E_RNA) where: Base-Base interactions energy: -54.506 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.163 local terms energy: -79.884424 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -112.408194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.408194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.408194 (E_RNA) where: Base-Base interactions energy: -50.077 where: short stacking energy: -24.414 Base-Backbone interact. energy: -0.186 local terms energy: -62.145973 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -119.046178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.046178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.046178 (E_RNA) where: Base-Base interactions energy: -53.307 where: short stacking energy: -46.625 Base-Backbone interact. energy: 0.395 local terms energy: -66.134609 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -368.044613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.044613 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.022 local terms energy: -121.360066 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -362.262395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.262395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262395 (E_RNA) where: Base-Base interactions energy: -247.479 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.260 local terms energy: -114.522936 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -27.917 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -322.303523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.303523 (E_RNA) where: Base-Base interactions energy: -228.185 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.469 local terms energy: -93.649396 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.582 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -292.174722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.174722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.174722 (E_RNA) where: Base-Base interactions energy: -194.052 where: short stacking energy: -95.234 Base-Backbone interact. energy: 0.077 local terms energy: -98.199768 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -284.616460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.616460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.616460 (E_RNA) where: Base-Base interactions energy: -189.805 where: short stacking energy: -91.128 Base-Backbone interact. energy: -1.120 local terms energy: -93.691526 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -20.935 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: 35 Temperature: 1.150000 Total energy: -274.814974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.814974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.814974 (E_RNA) where: Base-Base interactions energy: -180.670 where: short stacking energy: -86.137 Base-Backbone interact. energy: 0.526 local terms energy: -94.670409 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -19.022 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -207.109987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.109987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.109987 (E_RNA) where: Base-Base interactions energy: -108.725 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.321 local terms energy: -98.063895 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -13.175 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -148.054631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.054631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.054631 (E_RNA) where: Base-Base interactions energy: -76.382 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.385 local terms energy: -71.288131 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -136.746446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.746446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.746446 (E_RNA) where: Base-Base interactions energy: -89.340 where: short stacking energy: -39.514 Base-Backbone interact. energy: -0.273 local terms energy: -47.132900 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: 5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -110.826103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.826103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.826103 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -39.490 Base-Backbone interact. energy: 0.309 local terms energy: -71.644626 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -12.846 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -370.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.967577 (E_RNA) where: Base-Base interactions energy: -253.027 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.033 local terms energy: -117.907565 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -33.474 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -358.242410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.242410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.242410 (E_RNA) where: Base-Base interactions energy: -252.333 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.484 local terms energy: -105.425292 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -26.325 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: 36 Temperature: 1.000000 Total energy: -328.477266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.477266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.477266 (E_RNA) where: Base-Base interactions energy: -223.701 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.341 local terms energy: -104.434965 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -18.000 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -297.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.718280 (E_RNA) where: Base-Base interactions energy: -191.206 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.141 local terms energy: -106.370706 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -269.835082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835082 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.115 local terms energy: -90.815049 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -21.762 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -272.010985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010985 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.317 local terms energy: -90.890081 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -218.502989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.502989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502989 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.384 local terms energy: -83.406360 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -143.094038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.094038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.094038 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.463 local terms energy: -67.409383 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -10.791 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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -124.314262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.314262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.314262 (E_RNA) where: Base-Base interactions energy: -52.253 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.122 local terms energy: -71.938705 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -141.714301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.714301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.714301 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -40.366 Base-Backbone interact. energy: 0.098 local terms energy: -70.177367 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -373.481428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.481428 (E_RNA) where: Base-Base interactions energy: -244.443 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.290 local terms energy: -128.748212 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -38.806 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -363.657180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.657180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.657180 (E_RNA) where: Base-Base interactions energy: -243.582 where: short stacking energy: -92.731 Base-Backbone interact. energy: 0.989 local terms energy: -121.063978 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -312.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.074037 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.522 local terms energy: -96.491096 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -294.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137564 (E_RNA) where: Base-Base interactions energy: -182.834 where: short stacking energy: -97.672 Base-Backbone interact. energy: -0.056 local terms energy: -111.247569 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -288.921360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921360 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.106 local terms energy: -100.927062 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -217.702728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702728 (E_RNA) where: Base-Base interactions energy: -129.001 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.212 local terms energy: -88.489308 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -275.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.238747 (E_RNA) where: Base-Base interactions energy: -182.499 where: short stacking energy: -82.159 Base-Backbone interact. energy: -0.248 local terms energy: -92.492067 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -19.451 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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -151.890905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.890905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.890905 (E_RNA) where: Base-Base interactions energy: -87.944 where: short stacking energy: -42.918 Base-Backbone interact. energy: -1.262 local terms energy: -62.684613 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -13.634 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -130.847659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.847659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.847659 (E_RNA) where: Base-Base interactions energy: -56.500 where: short stacking energy: -46.938 Base-Backbone interact. energy: -0.153 local terms energy: -74.194365 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.001 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -142.637300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.637300 (E_RNA) where: Base-Base interactions energy: -75.564 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.374 local terms energy: -66.699540 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: 5.513 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -366.435687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.435687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.435687 (E_RNA) where: Base-Base interactions energy: -242.614 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.154 local terms energy: -123.667513 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -349.662364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.662364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.662364 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.771 local terms energy: -106.318521 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -23.853 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -297.253006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.253006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.253006 (E_RNA) where: Base-Base interactions energy: -194.132 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.184 local terms energy: -102.936947 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -328.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.320506 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.467 local terms energy: -101.192637 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -21.884 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -286.030619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.030619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.030619 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.052 local terms energy: -96.690228 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -13.417 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -220.179696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.179696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.179696 (E_RNA) where: Base-Base interactions energy: -124.776 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.625 local terms energy: -94.778248 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -261.080522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.080522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.080522 (E_RNA) where: Base-Base interactions energy: -174.896 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.237 local terms energy: -85.947646 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.898 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -170.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.419052 (E_RNA) where: Base-Base interactions energy: -95.591 where: short stacking energy: -60.414 Base-Backbone interact. energy: -0.603 local terms energy: -74.225665 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.990528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.990528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.990528 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -34.006 Base-Backbone interact. energy: 0.088 local terms energy: -76.432627 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.131566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.131566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.131566 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -35.676 Base-Backbone interact. energy: 0.129 local terms energy: -75.881049 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -359.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.098366 (E_RNA) where: Base-Base interactions energy: -230.152 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.099 local terms energy: -128.847152 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.475 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -364.783757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.783757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.783757 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -104.026 Base-Backbone interact. energy: -1.230 local terms energy: -107.725484 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -312.609808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.609808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609808 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.694 local terms energy: -106.627750 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -17.692 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -318.678149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.678149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.678149 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -80.784 Base-Backbone interact. energy: -1.071 local terms energy: -104.989396 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -297.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.623259 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -88.944 Base-Backbone interact. energy: 0.041 local terms energy: -112.059164 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -17.715 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -280.475095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.475095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475095 (E_RNA) where: Base-Base interactions energy: -192.971 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.422 local terms energy: -87.081356 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -199.956953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.956953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.956953 (E_RNA) where: Base-Base interactions energy: -114.852 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.175 local terms energy: -84.930062 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -227.702878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.702878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.702878 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.465 local terms energy: -85.969803 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -124.142267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.142267 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -45.795 Base-Backbone interact. energy: -0.122 local terms energy: -69.779412 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -6.590 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -162.614395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.614395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.614395 (E_RNA) where: Base-Base interactions energy: -96.625 where: short stacking energy: -47.064 Base-Backbone interact. energy: -0.597 local terms energy: -65.391827 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -11.489 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -365.531095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.531095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.531095 (E_RNA) where: Base-Base interactions energy: -246.923 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.031 local terms energy: -118.577295 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -354.942419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.942419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.942419 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.274 local terms energy: -119.986021 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -324.381235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.381235 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.356 local terms energy: -101.872813 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -299.942273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.942273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.942273 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.262 local terms energy: -98.834451 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -295.326934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.326934 (E_RNA) where: Base-Base interactions energy: -188.925 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.266 local terms energy: -106.136247 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -16.780 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -256.372683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.372683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.372683 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -77.742 Base-Backbone interact. energy: -0.548 local terms energy: -90.888336 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -16.278 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -234.588988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.588988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588988 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -79.958 Base-Backbone interact. energy: -1.447 local terms energy: -100.301980 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -14.737 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -201.935331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.935331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.935331 (E_RNA) where: Base-Base interactions energy: -112.910 where: short stacking energy: -60.315 Base-Backbone interact. energy: -1.443 local terms energy: -87.582331 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -244.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653591 (E_RNA) where: Base-Base interactions energy: -154.720 where: short stacking energy: -61.023 Base-Backbone interact. energy: -0.775 local terms energy: -89.158628 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -123.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852334 (E_RNA) where: Base-Base interactions energy: -63.845 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.297 local terms energy: -59.710734 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -362.538548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.538548 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -103.304 Base-Backbone interact. energy: -1.028 local terms energy: -101.500391 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.483 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -360.711491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.711491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.711491 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.592 local terms energy: -124.666919 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -325.412269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.412269 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -92.471 Base-Backbone interact. energy: 1.403 local terms energy: -102.173989 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.283 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: 41 Temperature: 1.050000 Total energy: -314.076887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.076887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.076887 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.076 local terms energy: -113.979817 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -268.747946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.747946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.747946 (E_RNA) where: Base-Base interactions energy: -172.973 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.579 local terms energy: -95.195463 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -237.341376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.341376 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -77.666 Base-Backbone interact. energy: 1.257 local terms energy: -97.319362 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -277.351522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.351522 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.337 local terms energy: -97.092376 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -290.473025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.473025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.473025 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -76.442 Base-Backbone interact. energy: -0.127 local terms energy: -85.343765 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -165.547259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.547259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.547259 (E_RNA) where: Base-Base interactions energy: -93.539 where: short stacking energy: -41.900 Base-Backbone interact. energy: 0.557 local terms energy: -72.566051 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -143.138689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.138689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.138689 (E_RNA) where: Base-Base interactions energy: -75.093 where: short stacking energy: -43.508 Base-Backbone interact. energy: 0.436 local terms energy: -68.482280 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -7.375 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -366.796346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.796346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.796346 (E_RNA) where: Base-Base interactions energy: -245.702 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.070 local terms energy: -121.024725 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -35.235 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -362.880622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.880622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880622 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -104.683 Base-Backbone interact. energy: -0.278 local terms energy: -114.017509 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -322.713610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.713610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.713610 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -99.972 Base-Backbone interact. energy: -0.025 local terms energy: -118.322535 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.784 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -333.331733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.331733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.331733 (E_RNA) where: Base-Base interactions energy: -225.854 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.653 local terms energy: -106.824652 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -255.105895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.105895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.105895 (E_RNA) where: Base-Base interactions energy: -158.140 where: short stacking energy: -83.813 Base-Backbone interact. energy: -0.106 local terms energy: -96.859935 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -245.371828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.371828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.371828 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.013 local terms energy: -92.396425 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -10.820 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -300.081893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.081893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.081893 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -79.868 Base-Backbone interact. energy: -2.748 local terms energy: -91.776070 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -273.785754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.785754 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.137 local terms energy: -93.785425 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -134.444866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.444866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.444866 (E_RNA) where: Base-Base interactions energy: -48.847 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.131 local terms energy: -85.466758 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -136.323357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.323357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.323357 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.073 local terms energy: -76.013479 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -370.879357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879357 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.413 local terms energy: -124.297267 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -366.972172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.972172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.972172 (E_RNA) where: Base-Base interactions energy: -256.820 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.493 local terms energy: -109.659309 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -309.340853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340853 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.148 local terms energy: -97.036709 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -330.382483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.382483 (E_RNA) where: Base-Base interactions energy: -221.991 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.480 local terms energy: -107.911484 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -22.540 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -251.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.780522 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.732 local terms energy: -93.966350 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.014 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -317.467844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.467844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.467844 (E_RNA) where: Base-Base interactions energy: -216.583 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.251 local terms energy: -100.633956 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -24.575 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -245.525556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.525556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.525556 (E_RNA) where: Base-Base interactions energy: -149.964 where: short stacking energy: -81.444 Base-Backbone interact. energy: 4.026 local terms energy: -99.587515 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -277.519971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.519971 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.510 local terms energy: -92.601491 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -15.430 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -137.673452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.673452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.673452 (E_RNA) where: Base-Base interactions energy: -56.192 where: short stacking energy: -54.394 Base-Backbone interact. energy: 0.513 local terms energy: -81.994402 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -113.313260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.313260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.313260 (E_RNA) where: Base-Base interactions energy: -40.025 where: short stacking energy: -37.037 Base-Backbone interact. energy: 0.684 local terms energy: -73.971862 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -15.126 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -370.961278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.961278 (E_RNA) where: Base-Base interactions energy: -253.903 where: short stacking energy: -115.967 Base-Backbone interact. energy: -0.009 local terms energy: -117.048853 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -356.141840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141840 (E_RNA) where: Base-Base interactions energy: -246.921 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.354 local terms energy: -108.867389 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -318.868847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.868847 (E_RNA) where: Base-Base interactions energy: -220.849 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.984 local terms energy: -97.036497 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.276 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: 44 Temperature: 1.050000 Total energy: -310.915063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.915063 (E_RNA) where: Base-Base interactions energy: -207.603 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.097 local terms energy: -103.214883 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -310.284598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.284598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.284598 (E_RNA) where: Base-Base interactions energy: -219.598 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.120 local terms energy: -90.566350 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -256.626962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.626962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.626962 (E_RNA) where: Base-Base interactions energy: -156.413 where: short stacking energy: -87.124 Base-Backbone interact. energy: -0.513 local terms energy: -99.701590 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -269.767230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.767230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.767230 (E_RNA) where: Base-Base interactions energy: -176.932 where: short stacking energy: -71.925 Base-Backbone interact. energy: -1.380 local terms energy: -91.455392 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -235.099802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.099802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.099802 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.646 local terms energy: -93.042154 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -12.789 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -118.781189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781189 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -46.001 Base-Backbone interact. energy: -0.137 local terms energy: -68.859422 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -118.931516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931516 (E_RNA) where: Base-Base interactions energy: -52.280 where: short stacking energy: -35.810 Base-Backbone interact. energy: 1.354 local terms energy: -68.005469 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -369.527102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.527102 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.871 local terms energy: -119.019529 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -364.648541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648541 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.167 local terms energy: -106.410611 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -17.931 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -320.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.230319 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -70.501 Base-Backbone interact. energy: -1.009 local terms energy: -97.440506 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -333.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036122 (E_RNA) where: Base-Base interactions energy: -228.004 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.474 local terms energy: -104.557873 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -292.231361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.231361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.231361 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -106.278 Base-Backbone interact. energy: -1.193 local terms energy: -98.294743 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -254.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.942972 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -78.020 Base-Backbone interact. energy: -0.176 local terms energy: -92.160207 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -271.718643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.718643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.718643 (E_RNA) where: Base-Base interactions energy: -189.548 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.060 local terms energy: -82.110303 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -13.877 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -226.998212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998212 (E_RNA) where: Base-Base interactions energy: -152.291 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.628 local terms energy: -74.078985 where: bonds (distance) C4'-P energy: -6.668 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -129.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.929722 (E_RNA) where: Base-Base interactions energy: -54.126 where: short stacking energy: -50.009 Base-Backbone interact. energy: 0.197 local terms energy: -76.000654 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.753295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.753295 (E_RNA) where: Base-Base interactions energy: -47.328 where: short stacking energy: -47.328 Base-Backbone interact. energy: -0.336 local terms energy: -69.089989 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -8.920 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -368.383842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.383842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.383842 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.661 local terms energy: -115.822987 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -361.603174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603174 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -109.434 Base-Backbone interact. energy: -1.174 local terms energy: -120.965496 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -348.263414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.263414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.263414 (E_RNA) where: Base-Base interactions energy: -239.752 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.174 local terms energy: -108.337332 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -319.261355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.261355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.261355 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.722 local terms energy: -100.948165 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -304.336836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336836 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -101.043 Base-Backbone interact. energy: -1.646 local terms energy: -112.979918 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.080 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -250.149183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.149183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.149183 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.290 local terms energy: -100.679639 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -264.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703580 (E_RNA) where: Base-Base interactions energy: -180.054 where: short stacking energy: -77.508 Base-Backbone interact. energy: 0.396 local terms energy: -85.046053 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -229.320209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.320209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.320209 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.685 local terms energy: -81.722134 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -151.705238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.705238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705238 (E_RNA) where: Base-Base interactions energy: -76.935 where: short stacking energy: -48.932 Base-Backbone interact. energy: 0.284 local terms energy: -75.054295 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -17.351 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -115.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153886 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -45.053 Base-Backbone interact. energy: 0.212 local terms energy: -66.680126 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -1.345 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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -359.201460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.201460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.201460 (E_RNA) where: Base-Base interactions energy: -248.364 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.866 local terms energy: -109.970844 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -362.248911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.248911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248911 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -120.404 Base-Backbone interact. energy: -0.069 local terms energy: -119.902555 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.731 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: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -328.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.109287 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -81.063 Base-Backbone interact. energy: 0.776 local terms energy: -106.030869 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -313.464285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.464285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464285 (E_RNA) where: Base-Base interactions energy: -205.419 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.553 local terms energy: -107.492163 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -290.498867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.498867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498867 (E_RNA) where: Base-Base interactions energy: -187.307 where: short stacking energy: -83.370 Base-Backbone interact. energy: 0.334 local terms energy: -103.526213 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -278.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332866 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -90.206 Base-Backbone interact. energy: 4.811 local terms energy: -94.260778 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -238.451157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.451157 (E_RNA) where: Base-Base interactions energy: -139.617 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.303 local terms energy: -98.531253 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -11.899 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: 47 Temperature: 1.250000 Total energy: -232.996227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.996227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996227 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.531 local terms energy: -83.641304 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.399 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -118.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.063827 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -19.409 Base-Backbone interact. energy: -0.348 local terms energy: -80.943134 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.820396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.820396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.820396 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.177 local terms energy: -60.575342 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -2.517 tors. eta vs tors. theta energy: 3.249 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -376.700939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700939 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.130 local terms energy: -118.337171 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -358.279361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.279361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279361 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.107 local terms energy: -110.626708 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -328.290405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.290405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.290405 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.611 local terms energy: -98.858722 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.586 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -341.132764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.132764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.132764 (E_RNA) where: Base-Base interactions energy: -239.246 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.240 local terms energy: -101.646878 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -275.734095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.734095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.734095 (E_RNA) where: Base-Base interactions energy: -175.525 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.044 local terms energy: -100.165471 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -284.970559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.970559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.970559 (E_RNA) where: Base-Base interactions energy: -183.745 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.883 local terms energy: -100.342657 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -267.281793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.281793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.281793 (E_RNA) where: Base-Base interactions energy: -171.059 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.062 local terms energy: -96.160923 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -16.232 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: 48 Temperature: 1.250000 Total energy: -216.440954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.440954 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -59.752 Base-Backbone interact. energy: -0.176 local terms energy: -77.895708 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -125.015092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.015092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.015092 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.341 local terms energy: -69.639915 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -16.261 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -117.894748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894748 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.445 local terms energy: -75.366531 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -372.217507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.217507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.217507 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.354 local terms energy: -123.070676 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -38.724 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -354.382665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.382665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.382665 (E_RNA) where: Base-Base interactions energy: -237.240 where: short stacking energy: -90.445 Base-Backbone interact. energy: -1.030 local terms energy: -116.113198 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -327.965809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.965809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965809 (E_RNA) where: Base-Base interactions energy: -217.544 where: short stacking energy: -91.304 Base-Backbone interact. energy: -1.331 local terms energy: -109.090665 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -335.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.202244 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -90.794 Base-Backbone interact. energy: 0.861 local terms energy: -100.674972 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -286.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.778450 (E_RNA) where: Base-Base interactions energy: -183.152 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.809 local terms energy: -102.817632 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -278.542052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.542052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.542052 (E_RNA) where: Base-Base interactions energy: -180.065 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.930 local terms energy: -97.547084 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -278.648822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.648822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.648822 (E_RNA) where: Base-Base interactions energy: -177.667 where: short stacking energy: -83.238 Base-Backbone interact. energy: 2.174 local terms energy: -103.156273 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -203.495181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.495181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.495181 (E_RNA) where: Base-Base interactions energy: -125.286 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.485 local terms energy: -77.723725 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.726 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -134.025810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.025810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.025810 (E_RNA) where: Base-Base interactions energy: -55.820 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.224 local terms energy: -77.981451 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -113.475255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.475255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.475255 (E_RNA) where: Base-Base interactions energy: -48.115 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.231 local terms energy: -65.129562 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -376.823876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.823876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.823876 (E_RNA) where: Base-Base interactions energy: -257.216 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.851 local terms energy: -118.757651 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -366.316348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.316348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.316348 (E_RNA) where: Base-Base interactions energy: -248.450 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.894 local terms energy: -116.972576 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -327.476672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476672 (E_RNA) where: Base-Base interactions energy: -223.969 where: short stacking energy: -96.011 Base-Backbone interact. energy: -1.118 local terms energy: -102.389225 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -324.225119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.225119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.225119 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.847 local terms energy: -98.068067 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.925 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -276.591505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.591505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.591505 (E_RNA) where: Base-Base interactions energy: -171.766 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.003 local terms energy: -104.822643 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -280.249076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.249076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.249076 (E_RNA) where: Base-Base interactions energy: -187.492 where: short stacking energy: -85.112 Base-Backbone interact. energy: -0.807 local terms energy: -91.949813 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -17.556 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -285.323747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.323747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.323747 (E_RNA) where: Base-Base interactions energy: -173.776 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.132 local terms energy: -111.415563 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -223.677948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677948 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -74.334 Base-Backbone interact. energy: -1.172 local terms energy: -77.194379 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -124.462915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.462915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.462915 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.521 local terms energy: -70.295296 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -100.995807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.995807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.995807 (E_RNA) where: Base-Base interactions energy: -33.609 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.209 local terms energy: -67.178343 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: 2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -367.702914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702914 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.096 local terms energy: -113.472505 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -357.094315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.094315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.094315 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.069 local terms energy: -123.422721 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -330.778389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.778389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.778389 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.164 local terms energy: -105.423853 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -321.179969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.179969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.179969 (E_RNA) where: Base-Base interactions energy: -215.004 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.735 local terms energy: -105.440527 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -19.114 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -267.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.503455 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -85.817 Base-Backbone interact. energy: 0.086 local terms energy: -83.870422 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -284.628665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.628665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.628665 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.855 local terms energy: -90.185123 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -263.486433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.486433 (E_RNA) where: Base-Base interactions energy: -164.394 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.505 local terms energy: -98.587390 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -262.129545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.129545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129545 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -81.713 Base-Backbone interact. energy: -0.213 local terms energy: -97.001700 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -141.909742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.909742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.909742 (E_RNA) where: Base-Base interactions energy: -74.075 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.354 local terms energy: -67.481191 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -1.314 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -106.665153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.665153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.665153 (E_RNA) where: Base-Base interactions energy: -52.539 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.569 local terms energy: -53.556363 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -1.199 tors. eta vs tors. theta energy: 3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -363.045205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.045205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045205 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.276 local terms energy: -114.438897 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -361.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203662 (E_RNA) where: Base-Base interactions energy: -242.439 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.039 local terms energy: -118.725829 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -328.184641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.184641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.184641 (E_RNA) where: Base-Base interactions energy: -220.785 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.405 local terms energy: -106.994984 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -18.186 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -333.068190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.068190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.068190 (E_RNA) where: Base-Base interactions energy: -227.496 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.550 local terms energy: -105.022168 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -285.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634713 (E_RNA) where: Base-Base interactions energy: -185.265 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.133 local terms energy: -100.236404 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -271.180227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.180227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.180227 (E_RNA) where: Base-Base interactions energy: -167.097 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.180 local terms energy: -103.902704 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -268.243397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.243397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.243397 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -74.706 Base-Backbone interact. energy: -1.126 local terms energy: -109.249192 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -263.267227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.267227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.267227 (E_RNA) where: Base-Base interactions energy: -164.505 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.154 local terms energy: -98.607846 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -121.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.263604 (E_RNA) where: Base-Base interactions energy: -37.745 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.785 local terms energy: -82.733399 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -121.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836420 (E_RNA) where: Base-Base interactions energy: -60.221 where: short stacking energy: -40.543 Base-Backbone interact. energy: -0.587 local terms energy: -61.028225 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -366.880352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880352 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -107.595 Base-Backbone interact. energy: -1.031 local terms energy: -106.549720 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -363.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041721 (E_RNA) where: Base-Base interactions energy: -248.290 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.024 local terms energy: -114.728449 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -333.390696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.390696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.390696 (E_RNA) where: Base-Base interactions energy: -233.458 where: short stacking energy: -87.222 Base-Backbone interact. energy: -1.034 local terms energy: -98.898345 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -327.409104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409104 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.144 local terms energy: -89.851424 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -13.768 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -296.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.593502 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -84.550 Base-Backbone interact. energy: 0.647 local terms energy: -92.093556 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -20.474 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -261.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716113 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -88.070 Base-Backbone interact. energy: 1.020 local terms energy: -100.018259 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -13.423 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -262.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.586877 (E_RNA) where: Base-Base interactions energy: -167.150 where: short stacking energy: -85.459 Base-Backbone interact. energy: 0.188 local terms energy: -95.624219 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -259.793208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.793208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.793208 (E_RNA) where: Base-Base interactions energy: -161.692 where: short stacking energy: -79.014 Base-Backbone interact. energy: -0.448 local terms energy: -97.653634 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -130.183941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.183941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.183941 (E_RNA) where: Base-Base interactions energy: -47.841 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.039 local terms energy: -82.303905 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -136.301527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.301527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.301527 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.226 local terms energy: -71.486845 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -369.879299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.879299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.879299 (E_RNA) where: Base-Base interactions energy: -266.530 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.002 local terms energy: -103.350637 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -364.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.974759 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.013 local terms energy: -118.891038 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -33.755 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -321.976825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.976825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.976825 (E_RNA) where: Base-Base interactions energy: -220.041 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.960 local terms energy: -100.975891 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.320 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -319.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516424 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.208 local terms energy: -101.188123 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.130 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -277.178270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.178270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.178270 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.114 local terms energy: -94.449268 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -264.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623578 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.008 local terms energy: -101.860781 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -252.762278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.762278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.762278 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.237 local terms energy: -98.115273 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -19.727 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -272.316462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.316462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.316462 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.245 local terms energy: -96.303901 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.485 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -176.519393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.519393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.519393 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.211 local terms energy: -80.602720 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -116.327216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.327216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.327216 (E_RNA) where: Base-Base interactions energy: -44.414 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.394 local terms energy: -71.519343 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -6.882 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -368.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.651170 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -99.548 Base-Backbone interact. energy: 1.920 local terms energy: -114.067502 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -366.629240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.629240 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.335 local terms energy: -124.658042 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -37.743 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -329.845113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.845113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.845113 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -86.962 Base-Backbone interact. energy: -0.312 local terms energy: -102.201204 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.419 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -322.186153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186153 (E_RNA) where: Base-Base interactions energy: -228.662 where: short stacking energy: -101.318 Base-Backbone interact. energy: -0.100 local terms energy: -93.424375 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -265.608095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.608095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.608095 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -81.467 Base-Backbone interact. energy: -1.234 local terms energy: -89.964521 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -21.522 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -270.333906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.333906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.333906 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -87.759 Base-Backbone interact. energy: -0.685 local terms energy: -91.589581 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -244.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.774736 (E_RNA) where: Base-Base interactions energy: -143.134 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.998 local terms energy: -100.643451 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -17.874 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -256.537984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.537984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537984 (E_RNA) where: Base-Base interactions energy: -163.233 where: short stacking energy: -76.500 Base-Backbone interact. energy: -0.025 local terms energy: -93.279855 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -18.998 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -195.329877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.329877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.329877 (E_RNA) where: Base-Base interactions energy: -125.282 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.517 local terms energy: -69.531344 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -124.344471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.344471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.344471 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.696 local terms energy: -71.391346 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.048 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -373.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.329403 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -96.173 Base-Backbone interact. energy: -1.860 local terms energy: -116.757642 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -370.274582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.274582 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.048 local terms energy: -123.367855 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -337.763341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763341 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.860 local terms energy: -101.940094 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -26.526 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -330.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740167 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.369 local terms energy: -108.137299 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -17.320 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -281.634901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.634901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634901 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.084 local terms energy: -88.477411 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -262.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.969298 (E_RNA) where: Base-Base interactions energy: -167.086 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.030 local terms energy: -95.853359 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -243.066932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.066932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.066932 (E_RNA) where: Base-Base interactions energy: -145.969 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.911 local terms energy: -96.187457 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -268.625800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.625800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.625800 (E_RNA) where: Base-Base interactions energy: -164.635 where: short stacking energy: -72.462 Base-Backbone interact. energy: 0.291 local terms energy: -104.281310 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -191.893795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.893795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.893795 (E_RNA) where: Base-Base interactions energy: -130.560 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.064 local terms energy: -61.270320 where: bonds (distance) C4'-P energy: -7.386 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.584969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.584969 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.427 local terms energy: -71.428011 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -367.309683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.309683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.309683 (E_RNA) where: Base-Base interactions energy: -250.545 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.096 local terms energy: -116.668638 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -338.119897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.119897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.119897 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.259 local terms energy: -112.437172 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -351.187685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.187685 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.795 local terms energy: -114.213686 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -328.416837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416837 (E_RNA) where: Base-Base interactions energy: -224.436 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.181 local terms energy: -103.799759 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -295.435433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.435433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.435433 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -85.399 Base-Backbone interact. energy: 0.671 local terms energy: -96.517175 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -277.284880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.284880 (E_RNA) where: Base-Base interactions energy: -175.316 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.008 local terms energy: -101.961010 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -231.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.811058 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.386 local terms energy: -89.318210 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -267.386294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.386294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.386294 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -78.863 Base-Backbone interact. energy: 0.508 local terms energy: -97.428863 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -129.814111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.814111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.814111 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.262 local terms energy: -70.204845 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -112.102134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.102134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.102134 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -35.613 Base-Backbone interact. energy: 4.785 local terms energy: -55.680601 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -1.845 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -370.998096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.998096 (E_RNA) where: Base-Base interactions energy: -259.474 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.076 local terms energy: -111.447334 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -24.815 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: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -331.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.190116 (E_RNA) where: Base-Base interactions energy: -232.664 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.435 local terms energy: -98.090260 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -336.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.746918 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.132 local terms energy: -100.740929 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -349.320947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.320947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.320947 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.004 local terms energy: -111.500834 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -34.019 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -276.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.643551 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.014 local terms energy: -100.233305 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -25.201 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -280.986697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986697 (E_RNA) where: Base-Base interactions energy: -177.869 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.211 local terms energy: -102.906757 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -268.258142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258142 (E_RNA) where: Base-Base interactions energy: -172.755 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.778 local terms energy: -94.725228 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -230.345910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.345910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.345910 (E_RNA) where: Base-Base interactions energy: -149.340 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.350 local terms energy: -80.655326 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -113.340876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.340876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.340876 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -37.057 Base-Backbone interact. energy: 1.222 local terms energy: -79.398795 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -122.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.657916 (E_RNA) where: Base-Base interactions energy: -57.238 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.984 local terms energy: -64.436435 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -1.724 tors. eta vs tors. theta energy: -0.130 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -380.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.591493 (E_RNA) where: Base-Base interactions energy: -264.579 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.184 local terms energy: -115.829241 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -342.456792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.456792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.456792 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -88.622 Base-Backbone interact. energy: -0.317 local terms energy: -106.621251 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -22.099 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: 59 Temperature: 1.000000 Total energy: -318.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.140900 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -87.703 Base-Backbone interact. energy: 0.020 local terms energy: -102.018012 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -297.606300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606300 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -91.166 Base-Backbone interact. energy: 0.123 local terms energy: -98.979093 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -321.376088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376088 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.653 local terms energy: -105.647483 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.408 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -275.262867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.262867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.262867 (E_RNA) where: Base-Base interactions energy: -166.531 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.534 local terms energy: -108.197931 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -267.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.355454 (E_RNA) where: Base-Base interactions energy: -173.997 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.145 local terms energy: -93.213343 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -220.666163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.666163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.666163 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.225 local terms energy: -73.526268 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -116.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.887456 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -38.007 Base-Backbone interact. energy: -0.374 local terms energy: -54.402951 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: 2.825 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -107.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180567 (E_RNA) where: Base-Base interactions energy: -33.108 where: short stacking energy: -33.108 Base-Backbone interact. energy: -1.228 local terms energy: -72.844701 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -379.751016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751016 (E_RNA) where: Base-Base interactions energy: -266.635 where: short stacking energy: -105.248 Base-Backbone interact. energy: -1.028 local terms energy: -112.088137 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -327.129048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.129048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.129048 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -95.800 Base-Backbone interact. energy: 0.743 local terms energy: -98.763428 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.645 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -304.607351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.607351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.607351 (E_RNA) where: Base-Base interactions energy: -196.295 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.202 local terms energy: -108.109954 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -317.885523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.885523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885523 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -88.060 Base-Backbone interact. energy: 0.943 local terms energy: -89.629030 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -319.734658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.734658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.734658 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.630 local terms energy: -104.517486 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -281.844306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.844306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844306 (E_RNA) where: Base-Base interactions energy: -179.041 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.538 local terms energy: -102.264891 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -230.319829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.319829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.319829 (E_RNA) where: Base-Base interactions energy: -135.964 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.598 local terms energy: -93.757980 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -264.584503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.584503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584503 (E_RNA) where: Base-Base interactions energy: -175.478 where: short stacking energy: -78.218 Base-Backbone interact. energy: 1.556 local terms energy: -90.662320 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -114.697889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.697889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.697889 (E_RNA) where: Base-Base interactions energy: -41.926 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.121 local terms energy: -72.650367 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -168.210852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210852 (E_RNA) where: Base-Base interactions energy: -86.724 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.609 local terms energy: -80.877118 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -5.976 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -372.667132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667132 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -98.302 Base-Backbone interact. energy: 0.451 local terms energy: -106.843137 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -329.639023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.639023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.639023 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.399 local terms energy: -98.563273 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -324.117559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.117559 (E_RNA) where: Base-Base interactions energy: -203.027 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.072 local terms energy: -121.018556 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -331.084478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084478 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.471 local terms energy: -104.085712 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -321.491317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.491317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.491317 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -91.362 Base-Backbone interact. energy: 0.321 local terms energy: -102.551592 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -20.586 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: 61 Temperature: 1.150000 Total energy: -281.631660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.631660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.631660 (E_RNA) where: Base-Base interactions energy: -184.515 where: short stacking energy: -82.636 Base-Backbone interact. energy: 1.000 local terms energy: -98.117206 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -247.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.476930 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.030 local terms energy: -85.983399 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -255.173346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.173346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.173346 (E_RNA) where: Base-Base interactions energy: -159.770 where: short stacking energy: -64.123 Base-Backbone interact. energy: -0.561 local terms energy: -94.842276 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -10.648 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -112.698063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.698063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.698063 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.773 local terms energy: -70.008656 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -161.423413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.423413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.423413 (E_RNA) where: Base-Base interactions energy: -99.264 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.822 local terms energy: -61.337073 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -351.601795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.601795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.601795 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.313 local terms energy: -107.689999 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -361.262585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262585 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.232 local terms energy: -111.066670 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -348.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.949763 (E_RNA) where: Base-Base interactions energy: -233.826 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.021 local terms energy: -115.102499 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -299.417563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.417563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.417563 (E_RNA) where: Base-Base interactions energy: -193.102 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.047 local terms energy: -106.268725 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -325.623617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.623617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623617 (E_RNA) where: Base-Base interactions energy: -234.648 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.728 local terms energy: -90.247637 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -281.516253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.516253 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.621 local terms energy: -102.478405 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -268.370189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.370189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.370189 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -78.346 Base-Backbone interact. energy: -0.574 local terms energy: -95.245840 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -267.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.791599 (E_RNA) where: Base-Base interactions energy: -174.342 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.372 local terms energy: -93.077675 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -173.191479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.191479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.191479 (E_RNA) where: Base-Base interactions energy: -93.570 where: short stacking energy: -42.171 Base-Backbone interact. energy: -0.492 local terms energy: -79.129668 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -118.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.815104 (E_RNA) where: Base-Base interactions energy: -55.795 where: short stacking energy: -28.579 Base-Backbone interact. energy: 0.153 local terms energy: -63.173219 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: 4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -352.139691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.139691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.139691 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -95.879 Base-Backbone interact. energy: 1.229 local terms energy: -105.494714 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -361.969068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.969068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.969068 (E_RNA) where: Base-Base interactions energy: -244.668 where: short stacking energy: -99.816 Base-Backbone interact. energy: -0.714 local terms energy: -116.587777 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -29.703 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -347.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.530117 (E_RNA) where: Base-Base interactions energy: -236.824 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.667 local terms energy: -110.039250 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -329.413302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.413302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.413302 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.674 local terms energy: -105.037412 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -17.387 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -279.846419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.846419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.846419 (E_RNA) where: Base-Base interactions energy: -181.707 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.757 local terms energy: -97.382291 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -277.431758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.431758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.431758 (E_RNA) where: Base-Base interactions energy: -185.379 where: short stacking energy: -75.968 Base-Backbone interact. energy: -0.817 local terms energy: -91.236251 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -261.000055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.000055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000055 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -83.442 Base-Backbone interact. energy: -1.055 local terms energy: -97.724999 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.745 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: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -260.317321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.317321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317321 (E_RNA) where: Base-Base interactions energy: -170.961 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.359 local terms energy: -88.996956 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -131.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.549110 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -41.808 Base-Backbone interact. energy: -0.296 local terms energy: -76.719093 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -154.887475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.887475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.887475 (E_RNA) where: Base-Base interactions energy: -83.742 where: short stacking energy: -48.230 Base-Backbone interact. energy: -0.281 local terms energy: -70.864086 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -9.155 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -362.739907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.739907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.739907 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.474 local terms energy: -118.433837 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -29.810 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -349.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.853710 (E_RNA) where: Base-Base interactions energy: -249.358 where: short stacking energy: -100.340 Base-Backbone interact. energy: -0.031 local terms energy: -100.464483 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -334.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.342806 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.114 local terms energy: -104.948205 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -314.649385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.649385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649385 (E_RNA) where: Base-Base interactions energy: -214.031 where: short stacking energy: -93.828 Base-Backbone interact. energy: -1.789 local terms energy: -98.829676 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -269.432313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.432313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.432313 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.118 local terms energy: -97.962377 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -282.516017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516017 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.054 local terms energy: -105.284045 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -265.480959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.480959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480959 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -89.427 Base-Backbone interact. energy: -0.308 local terms energy: -92.557882 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -17.604 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -259.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.633199 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.492 local terms energy: -86.854446 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -18.385 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -126.433309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.433309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.433309 (E_RNA) where: Base-Base interactions energy: -52.881 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.351 local terms energy: -73.201303 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -112.593114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.593114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.593114 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.045 local terms energy: -73.061326 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -361.493562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.493562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.493562 (E_RNA) where: Base-Base interactions energy: -245.334 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.515 local terms energy: -115.644902 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -350.459218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.459218 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.084 local terms energy: -102.572692 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -25.460 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -334.746519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746519 (E_RNA) where: Base-Base interactions energy: -235.102 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.605 local terms energy: -99.039904 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -327.013167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013167 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.624 local terms energy: -104.911961 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -289.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348444 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.571 local terms energy: -102.191379 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -20.832 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -278.786345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.786345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.786345 (E_RNA) where: Base-Base interactions energy: -181.577 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.481 local terms energy: -96.728361 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -17.805 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -258.787052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.787052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.787052 (E_RNA) where: Base-Base interactions energy: -170.814 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.605 local terms energy: -87.368532 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -255.423906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.423906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.423906 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.176 local terms energy: -84.412952 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -115.730331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.730331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.730331 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -35.741 Base-Backbone interact. energy: -0.142 local terms energy: -72.397816 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -119.386173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.386173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.386173 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.204 local terms energy: -69.126985 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -353.916716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.916716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.916716 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.150 local terms energy: -107.673803 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -363.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.311818 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -101.680 Base-Backbone interact. energy: -0.145 local terms energy: -109.409027 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -334.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033388 (E_RNA) where: Base-Base interactions energy: -235.056 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.588 local terms energy: -98.389607 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -22.732 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -311.274459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.274459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274459 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.400 local terms energy: -94.599266 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -22.262 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: 66 Temperature: 1.100000 Total energy: -289.955864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.955864 (E_RNA) where: Base-Base interactions energy: -191.617 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.388 local terms energy: -97.950377 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -12.615 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -281.153593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.153593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.153593 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.246 local terms energy: -104.766412 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -288.213560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.213560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.213560 (E_RNA) where: Base-Base interactions energy: -183.710 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.323 local terms energy: -104.180970 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -25.593 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -256.354505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.354505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.354505 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.093 local terms energy: -83.806244 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -11.124 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -125.911066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.911066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.911066 (E_RNA) where: Base-Base interactions energy: -46.314 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.096 local terms energy: -79.501019 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -111.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301841 (E_RNA) where: Base-Base interactions energy: -45.425 where: short stacking energy: -32.279 Base-Backbone interact. energy: 1.720 local terms energy: -67.597459 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -14.313 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: 67 Temperature: 0.900000 Total energy: -363.608670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.608670 (E_RNA) where: Base-Base interactions energy: -256.372 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.205 local terms energy: -107.031373 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -12.451 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -354.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.167026 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -98.564 Base-Backbone interact. energy: -0.127 local terms energy: -109.397816 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -332.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.278438 (E_RNA) where: Base-Base interactions energy: -224.583 where: short stacking energy: -88.141 Base-Backbone interact. energy: -2.133 local terms energy: -105.562142 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -24.688 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -336.247875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.247875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247875 (E_RNA) where: Base-Base interactions energy: -229.325 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.140 local terms energy: -106.782189 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -29.070 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -284.425103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425103 (E_RNA) where: Base-Base interactions energy: -193.301 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.262 local terms energy: -90.862081 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -15.195 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -269.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.623975 (E_RNA) where: Base-Base interactions energy: -170.294 where: short stacking energy: -78.797 Base-Backbone interact. energy: -1.062 local terms energy: -98.267883 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -18.476 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -272.549325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.549325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.549325 (E_RNA) where: Base-Base interactions energy: -185.418 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.686 local terms energy: -86.444721 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.015 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -208.814491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.814491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.814491 (E_RNA) where: Base-Base interactions energy: -127.994 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.241 local terms energy: -80.579473 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -117.990544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.990544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.990544 (E_RNA) where: Base-Base interactions energy: -53.352 where: short stacking energy: -40.740 Base-Backbone interact. energy: 3.239 local terms energy: -67.877954 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -111.023910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.023910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.023910 (E_RNA) where: Base-Base interactions energy: -53.788 where: short stacking energy: -49.511 Base-Backbone interact. energy: 1.506 local terms energy: -58.742352 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -386.603660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.603660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.603660 (E_RNA) where: Base-Base interactions energy: -269.084 where: short stacking energy: -111.686 Base-Backbone interact. energy: -0.309 local terms energy: -117.210670 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -27.848 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: 68 Temperature: 0.950000 Total energy: -344.572772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.572772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.572772 (E_RNA) where: Base-Base interactions energy: -240.789 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.311 local terms energy: -103.473242 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -353.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.868752 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.174 local terms energy: -111.113759 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -329.426486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.426486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.426486 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.700 local terms energy: -109.522546 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -306.953384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.953384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.953384 (E_RNA) where: Base-Base interactions energy: -194.641 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.053 local terms energy: -112.259502 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -272.037804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.037804 (E_RNA) where: Base-Base interactions energy: -180.320 where: short stacking energy: -77.870 Base-Backbone interact. energy: 1.588 local terms energy: -93.305463 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -253.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.887718 (E_RNA) where: Base-Base interactions energy: -156.118 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.864 local terms energy: -96.905496 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -232.523757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.523757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.523757 (E_RNA) where: Base-Base interactions energy: -125.765 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.296 local terms energy: -106.462763 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -123.842083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.842083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.842083 (E_RNA) where: Base-Base interactions energy: -51.646 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.807 local terms energy: -71.388896 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -0.074 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -112.954780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.954780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.954780 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.252 local terms energy: -78.308660 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -365.049612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.049612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.049612 (E_RNA) where: Base-Base interactions energy: -252.949 where: short stacking energy: -99.391 Base-Backbone interact. energy: -0.377 local terms energy: -111.723921 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -347.798985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.798985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.798985 (E_RNA) where: Base-Base interactions energy: -239.191 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.169 local terms energy: -108.438850 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -352.825004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.825004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.825004 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.203 local terms energy: -119.605523 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -319.525655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.525655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.525655 (E_RNA) where: Base-Base interactions energy: -223.272 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.581 local terms energy: -95.671776 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -21.988 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -293.079417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.079417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.079417 (E_RNA) where: Base-Base interactions energy: -186.170 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.881 local terms energy: -106.028514 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -262.529865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.529865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.529865 (E_RNA) where: Base-Base interactions energy: -161.045 where: short stacking energy: -72.837 Base-Backbone interact. energy: -0.186 local terms energy: -101.298310 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -257.452001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.452001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.452001 (E_RNA) where: Base-Base interactions energy: -165.180 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.313 local terms energy: -91.958539 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -12.874 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -229.288865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.288865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.288865 (E_RNA) where: Base-Base interactions energy: -151.832 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.338 local terms energy: -77.119468 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -186.082910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082910 (E_RNA) where: Base-Base interactions energy: -110.043 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.618 local terms energy: -75.422009 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -17.238 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -112.868674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.868674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.868674 (E_RNA) where: Base-Base interactions energy: -43.683 where: short stacking energy: -39.202 Base-Backbone interact. energy: -0.369 local terms energy: -68.816492 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -358.691703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.691703 (E_RNA) where: Base-Base interactions energy: -252.048 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.997 local terms energy: -105.646520 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -348.476584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.476584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.476584 (E_RNA) where: Base-Base interactions energy: -238.985 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.831 local terms energy: -108.660544 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.640 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -351.489362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.489362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.489362 (E_RNA) where: Base-Base interactions energy: -238.463 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.218 local terms energy: -112.809205 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -332.691275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.691275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.691275 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -86.429 Base-Backbone interact. energy: 0.452 local terms energy: -105.407303 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -285.607800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607800 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.018 local terms energy: -99.141676 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.389 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -270.960158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.960158 (E_RNA) where: Base-Base interactions energy: -167.618 where: short stacking energy: -83.681 Base-Backbone interact. energy: -0.199 local terms energy: -103.143049 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -273.300791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.300791 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.064 local terms energy: -95.310571 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -14.640 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: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -209.676509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.676509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.676509 (E_RNA) where: Base-Base interactions energy: -136.406 where: short stacking energy: -56.784 Base-Backbone interact. energy: -1.070 local terms energy: -72.201377 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -189.345969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.345969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.345969 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -39.827 Base-Backbone interact. energy: 1.929 local terms energy: -87.959304 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -103.048087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.048087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048087 (E_RNA) where: Base-Base interactions energy: -35.409 where: short stacking energy: -24.310 Base-Backbone interact. energy: -0.432 local terms energy: -67.206751 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -0.495 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -361.073427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.073427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.073427 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.221 local terms energy: -99.165290 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -359.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.366084 (E_RNA) where: Base-Base interactions energy: -245.224 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.415 local terms energy: -113.727093 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -358.288761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.288761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.288761 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.251 local terms energy: -109.189417 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -321.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.725982 (E_RNA) where: Base-Base interactions energy: -223.544 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.657 local terms energy: -97.525160 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -291.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333724 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -100.961 Base-Backbone interact. energy: 0.623 local terms energy: -103.421368 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -279.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.129297 (E_RNA) where: Base-Base interactions energy: -178.104 where: short stacking energy: -73.897 Base-Backbone interact. energy: 0.929 local terms energy: -101.954714 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -15.205 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -255.952553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.952553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.952553 (E_RNA) where: Base-Base interactions energy: -162.825 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.120 local terms energy: -93.007140 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -198.216765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216765 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.420 local terms energy: -79.496615 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -176.970090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.970090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.970090 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -66.635 Base-Backbone interact. energy: -0.041 local terms energy: -65.564574 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -10.361 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -105.469776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.469776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.469776 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.644 local terms energy: -66.923462 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -365.180908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.180908 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.138 local terms energy: -111.507267 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -362.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689215 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.154 local terms energy: -106.339645 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -353.253088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.253088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.253088 (E_RNA) where: Base-Base interactions energy: -239.399 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.520 local terms energy: -113.334142 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -317.905465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.905465 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -78.751 Base-Backbone interact. energy: -0.479 local terms energy: -101.196433 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -274.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.805524 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -81.189 Base-Backbone interact. energy: -1.258 local terms energy: -95.510306 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -291.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.426415 (E_RNA) where: Base-Base interactions energy: -181.349 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.299 local terms energy: -109.779377 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -270.577895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.577895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.577895 (E_RNA) where: Base-Base interactions energy: -167.310 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.654 local terms energy: -102.613900 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -22.211 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: 72 Temperature: 1.250000 Total energy: -215.984356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984356 (E_RNA) where: Base-Base interactions energy: -131.028 where: short stacking energy: -64.876 Base-Backbone interact. energy: -1.511 local terms energy: -83.445828 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.377 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -173.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.918821 (E_RNA) where: Base-Base interactions energy: -101.125 where: short stacking energy: -58.508 Base-Backbone interact. energy: 0.319 local terms energy: -73.112536 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -121.444910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.444910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.444910 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -31.774 Base-Backbone interact. energy: -0.669 local terms energy: -64.854706 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -369.045154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045154 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.155 local terms energy: -111.928558 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -23.781 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -357.822841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.822841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.822841 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.169 local terms energy: -111.230284 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -343.324659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.324659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.324659 (E_RNA) where: Base-Base interactions energy: -236.012 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.877 local terms energy: -106.435370 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -298.067059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067059 (E_RNA) where: Base-Base interactions energy: -206.133 where: short stacking energy: -83.423 Base-Backbone interact. energy: -1.137 local terms energy: -90.796853 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -312.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111757 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -82.571 Base-Backbone interact. energy: -1.913 local terms energy: -94.194179 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -268.184294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.184294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184294 (E_RNA) where: Base-Base interactions energy: -167.206 where: short stacking energy: -85.371 Base-Backbone interact. energy: 0.912 local terms energy: -101.890260 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -293.842576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842576 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -92.328 Base-Backbone interact. energy: -1.304 local terms energy: -88.503012 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -243.287245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.287245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.287245 (E_RNA) where: Base-Base interactions energy: -167.350 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.870 local terms energy: -75.067773 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -129.277443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.277443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.277443 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.266 local terms energy: -76.917965 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -3.104 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -134.610674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.610674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.610674 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -34.329 Base-Backbone interact. energy: 1.868 local terms energy: -71.423113 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -367.352043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.352043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.352043 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.273 local terms energy: -116.639527 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -368.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.147773 (E_RNA) where: Base-Base interactions energy: -243.676 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.317 local terms energy: -124.154831 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -336.134196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.134196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.134196 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.290 local terms energy: -102.613290 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -17.321 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -306.865770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.865770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865770 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -81.382 Base-Backbone interact. energy: -0.361 local terms energy: -106.318871 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -309.350999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.350999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350999 (E_RNA) where: Base-Base interactions energy: -224.281 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.523 local terms energy: -84.547565 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -298.089667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.089667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.089667 (E_RNA) where: Base-Base interactions energy: -186.671 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.046 local terms energy: -111.373173 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -252.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.485111 (E_RNA) where: Base-Base interactions energy: -175.826 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.507 local terms energy: -76.152714 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -276.169303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.169303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169303 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.134 local terms energy: -95.546965 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -119.346703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.346703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.346703 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -38.458 Base-Backbone interact. energy: 1.544 local terms energy: -71.278928 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -4.019 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -114.516112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.516112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.516112 (E_RNA) where: Base-Base interactions energy: -32.624 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.269 local terms energy: -81.622843 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -3.133 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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -372.981709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.981709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.981709 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.243 local terms energy: -119.132110 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.432 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -362.272933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.272933 (E_RNA) where: Base-Base interactions energy: -249.350 where: short stacking energy: -107.701 Base-Backbone interact. energy: -0.125 local terms energy: -112.797878 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.152 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -337.132901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.132901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.132901 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.122 local terms energy: -110.328790 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -317.729579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.729579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.729579 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.560 local terms energy: -94.172144 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -15.103 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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -311.408011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.408011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.408011 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -94.522 Base-Backbone interact. energy: -0.254 local terms energy: -98.091000 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -271.453570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.453570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.453570 (E_RNA) where: Base-Base interactions energy: -174.445 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.325 local terms energy: -96.683798 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -253.205880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.205880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.205880 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.390 local terms energy: -88.453070 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -276.213412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.213412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.213412 (E_RNA) where: Base-Base interactions energy: -176.245 where: short stacking energy: -91.374 Base-Backbone interact. energy: -0.066 local terms energy: -99.902359 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -25.083 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -131.524358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.524358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.524358 (E_RNA) where: Base-Base interactions energy: -51.103 where: short stacking energy: -51.103 Base-Backbone interact. energy: 0.124 local terms energy: -80.545367 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -110.358421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358421 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.076 local terms energy: -62.476747 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -7.418 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: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -379.045382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.045382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.045382 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.823 local terms energy: -115.629445 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.302 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -356.109434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.109434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.109434 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.361 local terms energy: -115.731754 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.470 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -323.282672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.282672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.282672 (E_RNA) where: Base-Base interactions energy: -218.332 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.878 local terms energy: -104.072022 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -17.086 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -361.720035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.720035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.720035 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.863 local terms energy: -107.561693 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.046 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -312.947632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.947632 (E_RNA) where: Base-Base interactions energy: -218.132 where: short stacking energy: -91.112 Base-Backbone interact. energy: 0.768 local terms energy: -95.583693 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -269.984842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.984842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984842 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.914 local terms energy: -90.166191 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.679 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: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -250.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.256794 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.418 local terms energy: -80.287886 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -262.487926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.487926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.487926 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -82.659 Base-Backbone interact. energy: 1.670 local terms energy: -91.417427 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -11.879 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -122.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.458048 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -30.522 Base-Backbone interact. energy: -0.370 local terms energy: -68.995651 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.467 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -161.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.109819 (E_RNA) where: Base-Base interactions energy: -74.170 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.133 local terms energy: -86.806021 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -9.342 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -375.173419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.173419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.173419 (E_RNA) where: Base-Base interactions energy: -262.991 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.166 local terms energy: -112.016146 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.425 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -360.936657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.936657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.936657 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.103 local terms energy: -119.264377 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -26.471 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: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -325.391982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.391982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.391982 (E_RNA) where: Base-Base interactions energy: -220.023 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.740 local terms energy: -104.629204 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -357.236772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.236772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.236772 (E_RNA) where: Base-Base interactions energy: -245.029 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.527 local terms energy: -111.680644 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -307.065661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.065661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.065661 (E_RNA) where: Base-Base interactions energy: -213.668 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.505 local terms energy: -92.892309 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -19.218 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -256.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.191655 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.861 local terms energy: -79.050486 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -268.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.562722 (E_RNA) where: Base-Base interactions energy: -172.546 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.501 local terms energy: -95.516034 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -238.405405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.405405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.405405 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.448 local terms energy: -80.723933 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -127.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.087370 (E_RNA) where: Base-Base interactions energy: -56.757 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.833 local terms energy: -69.497432 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -115.739189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.739189 (E_RNA) where: Base-Base interactions energy: -42.572 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.276 local terms energy: -72.891183 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -373.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.859666 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.475 local terms energy: -111.291545 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -365.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.935291 (E_RNA) where: Base-Base interactions energy: -249.552 where: short stacking energy: -115.998 Base-Backbone interact. energy: -0.727 local terms energy: -115.655689 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -363.207791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.207791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.207791 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.550 local terms energy: -115.861754 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -325.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.232137 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.990 local terms energy: -97.817944 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -306.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.447572 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.399 local terms energy: -108.700246 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -273.220124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.220124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220124 (E_RNA) where: Base-Base interactions energy: -175.525 where: short stacking energy: -69.844 Base-Backbone interact. energy: -1.078 local terms energy: -96.617030 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -254.120708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.120708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.120708 (E_RNA) where: Base-Base interactions energy: -165.613 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.245 local terms energy: -88.263045 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -263.012416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.012416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.012416 (E_RNA) where: Base-Base interactions energy: -167.239 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.220 local terms energy: -95.553264 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.285 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: 78 Temperature: 1.300000 Total energy: -128.301663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.301663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.301663 (E_RNA) where: Base-Base interactions energy: -62.031 where: short stacking energy: -48.693 Base-Backbone interact. energy: -0.139 local terms energy: -66.132432 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -123.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.217954 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.136 local terms energy: -67.720819 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -365.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195932 (E_RNA) where: Base-Base interactions energy: -256.443 where: short stacking energy: -107.341 Base-Backbone interact. energy: -0.318 local terms energy: -108.435506 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -19.392 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -378.981683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.981683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.981683 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.423 local terms energy: -119.075796 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -336.141204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.141204 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -98.262 Base-Backbone interact. energy: 0.100 local terms energy: -113.014309 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -317.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.234364 (E_RNA) where: Base-Base interactions energy: -212.640 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.215 local terms energy: -104.378702 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.716 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -323.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.299940 (E_RNA) where: Base-Base interactions energy: -219.699 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.215 local terms energy: -103.385861 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -275.252936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.252936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.252936 (E_RNA) where: Base-Base interactions energy: -180.818 where: short stacking energy: -79.965 Base-Backbone interact. energy: -1.107 local terms energy: -93.327631 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.776 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: 79 Temperature: 1.200000 Total energy: -268.716211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716211 (E_RNA) where: Base-Base interactions energy: -184.158 where: short stacking energy: -79.481 Base-Backbone interact. energy: -1.687 local terms energy: -82.871552 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -18.663 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -260.393784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.393784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.393784 (E_RNA) where: Base-Base interactions energy: -163.414 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.275 local terms energy: -96.703907 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -13.554 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -120.374141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.374141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.374141 (E_RNA) where: Base-Base interactions energy: -51.034 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.571 local terms energy: -68.769242 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -105.666781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.666781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.666781 (E_RNA) where: Base-Base interactions energy: -30.399 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.268 local terms energy: -74.999486 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -375.136338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.136338 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.528 local terms energy: -110.496404 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -27.090 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -369.324560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.324560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324560 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.291 local terms energy: -111.482457 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.104 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -332.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.748029 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.146 local terms energy: -105.240257 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -13.187 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -329.570106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570106 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -101.348 Base-Backbone interact. energy: 0.050 local terms energy: -98.796626 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -23.218 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -284.236731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.236731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.236731 (E_RNA) where: Base-Base interactions energy: -180.412 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.315 local terms energy: -103.509901 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -296.070290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.070290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.070290 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -76.930 Base-Backbone interact. energy: 0.484 local terms energy: -89.766385 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.604 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -273.832593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.832593 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -80.937 Base-Backbone interact. energy: 1.373 local terms energy: -105.820084 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -266.875376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.875376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.875376 (E_RNA) where: Base-Base interactions energy: -170.281 where: short stacking energy: -81.385 Base-Backbone interact. energy: 2.027 local terms energy: -98.621463 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -132.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.697767 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -28.901 Base-Backbone interact. energy: -1.102 local terms energy: -78.315155 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -106.862862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.862862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.862862 (E_RNA) where: Base-Base interactions energy: -43.737 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.276 local terms energy: -62.849749 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: 5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -379.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366980 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.656 local terms energy: -117.278462 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -28.276 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -373.658407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658407 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.335 local terms energy: -117.445706 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.151 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -336.278751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.278751 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.374 local terms energy: -99.004283 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -329.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.937800 (E_RNA) where: Base-Base interactions energy: -219.968 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.359 local terms energy: -109.611018 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -273.315446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.315446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.315446 (E_RNA) where: Base-Base interactions energy: -173.640 where: short stacking energy: -89.116 Base-Backbone interact. energy: 1.391 local terms energy: -101.066773 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -276.411332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.411332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.411332 (E_RNA) where: Base-Base interactions energy: -179.655 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.199 local terms energy: -96.557046 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -288.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.053128 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -79.170 Base-Backbone interact. energy: 0.568 local terms energy: -92.243757 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -262.349132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.349132 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.824 local terms energy: -92.005038 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -13.649 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -183.025375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.025375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.025375 (E_RNA) where: Base-Base interactions energy: -101.658 where: short stacking energy: -54.996 Base-Backbone interact. energy: -0.566 local terms energy: -80.800915 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -10.398 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -133.475832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.475832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.475832 (E_RNA) where: Base-Base interactions energy: -48.176 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.031 local terms energy: -85.268471 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -382.866829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.866829 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.681 local terms energy: -122.773270 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -364.275762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275762 (E_RNA) where: Base-Base interactions energy: -253.389 where: short stacking energy: -98.557 Base-Backbone interact. energy: -0.093 local terms energy: -110.794008 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -328.211000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211000 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -98.284 Base-Backbone interact. energy: -1.199 local terms energy: -109.435765 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -21.976 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: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -353.403424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.403424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.403424 (E_RNA) where: Base-Base interactions energy: -235.436 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.294 local terms energy: -117.673370 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -274.885773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.885773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.885773 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -80.625 Base-Backbone interact. energy: 0.119 local terms energy: -94.953820 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -277.659064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.659064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.659064 (E_RNA) where: Base-Base interactions energy: -177.067 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.914 local terms energy: -99.678574 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -272.357415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.357415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.357415 (E_RNA) where: Base-Base interactions energy: -183.857 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.848 local terms energy: -87.652055 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -258.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.724024 (E_RNA) where: Base-Base interactions energy: -174.576 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.248 local terms energy: -83.899203 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -13.272 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: 82 Temperature: 1.300000 Total energy: -193.543856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.543856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.543856 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.079 local terms energy: -88.445621 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -13.647 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -116.719220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.719220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.719220 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.157 local terms energy: -68.917800 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -4.884 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: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -377.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746809 (E_RNA) where: Base-Base interactions energy: -264.259 where: short stacking energy: -100.114 Base-Backbone interact. energy: -0.669 local terms energy: -112.819266 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -22.692 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -362.724426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.724426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.724426 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.157 local terms energy: -103.780951 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -18.940 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -335.324102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.324102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.324102 (E_RNA) where: Base-Base interactions energy: -226.159 where: short stacking energy: -103.409 Base-Backbone interact. energy: -0.187 local terms energy: -108.978587 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -22.250 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -345.189226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.189226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.189226 (E_RNA) where: Base-Base interactions energy: -237.307 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.381 local terms energy: -107.501198 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -307.982627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.982627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.982627 (E_RNA) where: Base-Base interactions energy: -213.123 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.193 local terms energy: -94.665879 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -298.180823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.180823 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.414 local terms energy: -111.926697 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.163 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -270.047297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.047297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.047297 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -81.084 Base-Backbone interact. energy: -0.616 local terms energy: -97.727563 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -219.098269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.098269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098269 (E_RNA) where: Base-Base interactions energy: -131.223 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.191 local terms energy: -87.684614 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -213.369386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.369386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.369386 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -57.885 Base-Backbone interact. energy: -0.359 local terms energy: -88.781480 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -9.406 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.182789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.182789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.182789 (E_RNA) where: Base-Base interactions energy: -30.613 where: short stacking energy: -30.613 Base-Backbone interact. energy: 0.229 local terms energy: -79.798231 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -380.157098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.157098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157098 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.650 local terms energy: -124.093411 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -369.294307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.294307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.294307 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.216 local terms energy: -122.885193 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -351.232482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.232482 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.636 local terms energy: -113.286605 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -333.716393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.716393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.716393 (E_RNA) where: Base-Base interactions energy: -218.961 where: short stacking energy: -96.598 Base-Backbone interact. energy: -1.021 local terms energy: -113.734757 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -23.731 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: 84 Temperature: 1.100000 Total energy: -282.119367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.119367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.119367 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.206 local terms energy: -91.785615 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -319.582275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.582275 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.597 local terms energy: -100.840550 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -252.177295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.177295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.177295 (E_RNA) where: Base-Base interactions energy: -166.929 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.436 local terms energy: -84.812148 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -12.593 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -198.604934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.604934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.604934 (E_RNA) where: Base-Base interactions energy: -124.389 where: short stacking energy: -59.575 Base-Backbone interact. energy: -0.121 local terms energy: -74.094367 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -12.477 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -176.553897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.553897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553897 (E_RNA) where: Base-Base interactions energy: -96.333 where: short stacking energy: -38.951 Base-Backbone interact. energy: 0.251 local terms energy: -80.472298 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -119.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.675106 (E_RNA) where: Base-Base interactions energy: -54.428 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.000 local terms energy: -65.247489 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -376.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.550057 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -97.750 Base-Backbone interact. energy: -0.425 local terms energy: -110.012240 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -18.991 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -368.081638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081638 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.004 local terms energy: -118.759436 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -348.665589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665589 (E_RNA) where: Base-Base interactions energy: -238.931 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.124 local terms energy: -109.611258 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -326.209573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.209573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.209573 (E_RNA) where: Base-Base interactions energy: -219.444 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.180 local terms energy: -106.585085 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -283.480458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.480458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480458 (E_RNA) where: Base-Base interactions energy: -174.094 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.215 local terms energy: -109.171128 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -324.480977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480977 (E_RNA) where: Base-Base interactions energy: -222.069 where: short stacking energy: -100.506 Base-Backbone interact. energy: -1.537 local terms energy: -100.874765 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -272.228821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.228821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.228821 (E_RNA) where: Base-Base interactions energy: -177.967 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.413 local terms energy: -93.848449 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -10.892 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -199.683205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.683205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.683205 (E_RNA) where: Base-Base interactions energy: -113.100 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.201 local terms energy: -86.382072 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -195.735094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.735094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.735094 (E_RNA) where: Base-Base interactions energy: -120.144 where: short stacking energy: -56.594 Base-Backbone interact. energy: -0.385 local terms energy: -75.206095 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -123.299009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.299009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.299009 (E_RNA) where: Base-Base interactions energy: -53.722 where: short stacking energy: -43.462 Base-Backbone interact. energy: -0.017 local terms energy: -69.559525 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -357.119239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.119239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119239 (E_RNA) where: Base-Base interactions energy: -240.952 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.990 local terms energy: -115.176863 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -380.013901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.013901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013901 (E_RNA) where: Base-Base interactions energy: -271.136 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.998 local terms energy: -107.879480 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -27.876 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -348.847654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.847654 (E_RNA) where: Base-Base interactions energy: -249.464 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.344 local terms energy: -99.039789 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -328.412328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.412328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.412328 (E_RNA) where: Base-Base interactions energy: -221.626 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.102 local terms energy: -106.684805 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -314.298197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.298197 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -90.549 Base-Backbone interact. energy: -1.008 local terms energy: -102.766264 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -283.323095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.323095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.323095 (E_RNA) where: Base-Base interactions energy: -180.393 where: short stacking energy: -95.824 Base-Backbone interact. energy: -0.279 local terms energy: -102.651085 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -272.331964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.331964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.331964 (E_RNA) where: Base-Base interactions energy: -172.207 where: short stacking energy: -85.115 Base-Backbone interact. energy: 1.365 local terms energy: -101.490253 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.471 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -223.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.956678 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -59.016 Base-Backbone interact. energy: -1.136 local terms energy: -86.903627 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -186.714771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.714771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.714771 (E_RNA) where: Base-Base interactions energy: -110.747 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.187 local terms energy: -75.780356 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -7.283 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -123.934315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.934315 (E_RNA) where: Base-Base interactions energy: -45.782 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.239 local terms energy: -77.913662 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.150 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -364.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368715 (E_RNA) where: Base-Base interactions energy: -239.831 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.329 local terms energy: -124.208234 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -35.096 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -375.930829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.930829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930829 (E_RNA) where: Base-Base interactions energy: -255.679 where: short stacking energy: -101.285 Base-Backbone interact. energy: -0.907 local terms energy: -119.344261 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.032 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: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -356.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.602374 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -98.453 Base-Backbone interact. energy: -0.091 local terms energy: -108.931302 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -331.331198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.331198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.331198 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.196 local terms energy: -110.078783 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.089 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -322.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.812816 (E_RNA) where: Base-Base interactions energy: -222.877 where: short stacking energy: -95.355 Base-Backbone interact. energy: 1.644 local terms energy: -101.580661 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -281.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.419215 (E_RNA) where: Base-Base interactions energy: -189.587 where: short stacking energy: -88.791 Base-Backbone interact. energy: 2.268 local terms energy: -94.099659 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -251.877099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877099 (E_RNA) where: Base-Base interactions energy: -165.694 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.264 local terms energy: -85.919494 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -21.276 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -213.064050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064050 (E_RNA) where: Base-Base interactions energy: -142.135 where: short stacking energy: -66.937 Base-Backbone interact. energy: -0.398 local terms energy: -70.531356 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -12.013 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -194.335172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.335172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.335172 (E_RNA) where: Base-Base interactions energy: -124.907 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.148 local terms energy: -69.279676 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -4.915 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -111.046372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.046372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.046372 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.827 local terms energy: -68.452428 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.921 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -378.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055456 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.427 local terms energy: -111.286959 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -28.908 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -367.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.683305 (E_RNA) where: Base-Base interactions energy: -244.877 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.020 local terms energy: -122.786034 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.252 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -354.273992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.273992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.273992 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.146 local terms energy: -105.217841 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.333 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -341.884720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884720 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.821 local terms energy: -116.811622 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -328.532862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.532862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.532862 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.423 local terms energy: -98.225209 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -15.058 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -283.304761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.304761 (E_RNA) where: Base-Base interactions energy: -184.102 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.559 local terms energy: -98.643323 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -22.954 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: 88 Temperature: 1.200000 Total energy: -266.169188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.169188 (E_RNA) where: Base-Base interactions energy: -175.863 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.115 local terms energy: -90.190671 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -193.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.632074 (E_RNA) where: Base-Base interactions energy: -115.833 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.119 local terms energy: -77.679839 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -134.379546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.379546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.379546 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -56.352 Base-Backbone interact. energy: -0.524 local terms energy: -76.183482 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -14.253 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -189.223377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.223377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.223377 (E_RNA) where: Base-Base interactions energy: -106.384 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.385 local terms energy: -82.454362 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -375.916941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.916941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.916941 (E_RNA) where: Base-Base interactions energy: -263.391 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.688 local terms energy: -111.837457 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.683 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: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -363.499596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.499596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.499596 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.188 local terms energy: -121.430805 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.471 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -360.521749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.521749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.521749 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.012 local terms energy: -119.455186 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -338.547972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.547972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.547972 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.599 local terms energy: -113.695369 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -314.845887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.845887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.845887 (E_RNA) where: Base-Base interactions energy: -210.637 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.143 local terms energy: -104.065398 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -280.179182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.179182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.179182 (E_RNA) where: Base-Base interactions energy: -182.332 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.394 local terms energy: -97.452913 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -263.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.146184 (E_RNA) where: Base-Base interactions energy: -170.065 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.475 local terms energy: -92.606021 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -136.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.691264 (E_RNA) where: Base-Base interactions energy: -53.521 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.193 local terms energy: -82.977372 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -11.879 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -179.915658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.915658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.915658 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.268 local terms energy: -74.705860 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -11.740 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -155.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.941559 (E_RNA) where: Base-Base interactions energy: -79.626 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.389 local terms energy: -75.926022 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -373.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.299327 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.791 local terms energy: -107.098794 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -383.276072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276072 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -98.853 Base-Backbone interact. energy: -2.004 local terms energy: -117.415123 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -343.632693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.632693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.632693 (E_RNA) where: Base-Base interactions energy: -235.317 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.070 local terms energy: -108.245887 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -340.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.853896 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -115.384 Base-Backbone interact. energy: -0.442 local terms energy: -109.809904 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.762 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -328.083630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.083630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.083630 (E_RNA) where: Base-Base interactions energy: -220.630 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.191 local terms energy: -107.263386 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -275.444486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.444486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.444486 (E_RNA) where: Base-Base interactions energy: -181.127 where: short stacking energy: -77.142 Base-Backbone interact. energy: -0.146 local terms energy: -94.172181 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -12.055 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -267.735770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.735770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.735770 (E_RNA) where: Base-Base interactions energy: -166.967 where: short stacking energy: -75.092 Base-Backbone interact. energy: -0.354 local terms energy: -100.415155 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -135.616396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.616396 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -58.687 Base-Backbone interact. energy: 1.073 local terms energy: -74.421251 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -178.265846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.265846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.265846 (E_RNA) where: Base-Base interactions energy: -111.352 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.866 local terms energy: -66.048000 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -2.874 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -167.845674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.845674 (E_RNA) where: Base-Base interactions energy: -95.667 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.906 local terms energy: -71.272817 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -3.298 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -365.605560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605560 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.238 local terms energy: -111.567241 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -369.891358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.891358 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.554 local terms energy: -106.752159 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -341.706588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.706588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.706588 (E_RNA) where: Base-Base interactions energy: -222.791 where: short stacking energy: -98.761 Base-Backbone interact. energy: 0.428 local terms energy: -119.343488 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -320.444037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.444037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.444037 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.313 local terms energy: -104.806864 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -332.714541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714541 (E_RNA) where: Base-Base interactions energy: -229.351 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.386 local terms energy: -102.977745 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -33.752 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -266.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.632511 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.300 local terms energy: -97.177119 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -21.098 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -244.828520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.828520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.828520 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -76.721 Base-Backbone interact. energy: 1.834 local terms energy: -82.805667 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -192.146134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146134 (E_RNA) where: Base-Base interactions energy: -113.629 where: short stacking energy: -68.007 Base-Backbone interact. energy: -0.308 local terms energy: -78.208936 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -10.867 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -120.616843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.616843 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -51.173 Base-Backbone interact. energy: 1.036 local terms energy: -70.479534 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -186.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.165159 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.211 local terms energy: -82.415052 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -378.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.799672 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.452 local terms energy: -119.501324 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -28.367 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -356.932716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.932716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.932716 (E_RNA) where: Base-Base interactions energy: -247.168 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.915 local terms energy: -108.849157 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -332.023419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023419 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.067 local terms energy: -106.859294 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.603 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -328.046839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.046839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.046839 (E_RNA) where: Base-Base interactions energy: -220.276 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.329 local terms energy: -107.442302 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -308.009153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009153 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -89.516 Base-Backbone interact. energy: -0.630 local terms energy: -90.154387 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -268.436091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.436091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.436091 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.241 local terms energy: -91.438552 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -19.222 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: 92 Temperature: 1.200000 Total energy: -302.059697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.059697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.059697 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.457 local terms energy: -96.992628 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -17.766 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: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -209.550847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.550847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.550847 (E_RNA) where: Base-Base interactions energy: -127.449 where: short stacking energy: -62.347 Base-Backbone interact. energy: 0.624 local terms energy: -82.725781 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -225.905873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.905873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.905873 (E_RNA) where: Base-Base interactions energy: -145.139 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.835 local terms energy: -79.931735 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -11.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -117.328829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.328829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.328829 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.204 local terms energy: -76.837931 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -383.880869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.880869 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -100.478 Base-Backbone interact. energy: -1.390 local terms energy: -116.549909 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -361.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.372830 (E_RNA) where: Base-Base interactions energy: -247.882 where: short stacking energy: -98.286 Base-Backbone interact. energy: -0.235 local terms energy: -113.255422 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -331.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755615 (E_RNA) where: Base-Base interactions energy: -217.817 where: short stacking energy: -92.690 Base-Backbone interact. energy: 0.043 local terms energy: -113.981049 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -341.922031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.922031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922031 (E_RNA) where: Base-Base interactions energy: -237.404 where: short stacking energy: -103.704 Base-Backbone interact. energy: -1.166 local terms energy: -103.351707 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.286 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -325.462610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.462610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.462610 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -99.708 Base-Backbone interact. energy: -1.346 local terms energy: -102.553119 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.639 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -292.639500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.639500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.639500 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.379 local terms energy: -87.481159 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -274.675689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.675689 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -83.073 Base-Backbone interact. energy: 0.804 local terms energy: -101.970371 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -259.077102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.077102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.077102 (E_RNA) where: Base-Base interactions energy: -167.553 where: short stacking energy: -66.804 Base-Backbone interact. energy: -1.512 local terms energy: -90.012234 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -192.427233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.427233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.427233 (E_RNA) where: Base-Base interactions energy: -123.318 where: short stacking energy: -46.397 Base-Backbone interact. energy: 0.378 local terms energy: -69.486303 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -0.904 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -125.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.501901 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.140 local terms energy: -65.193297 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -381.040765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.040765 (E_RNA) where: Base-Base interactions energy: -263.289 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.306 local terms energy: -117.445343 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -361.194829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.194829 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.161 local terms energy: -111.235691 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -353.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.351880 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.411 local terms energy: -113.497796 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -323.943460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943460 (E_RNA) where: Base-Base interactions energy: -222.832 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.069 local terms energy: -101.042537 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -23.470 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -324.005825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005825 (E_RNA) where: Base-Base interactions energy: -218.860 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.129 local terms energy: -105.016179 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -259.366112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.366112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.366112 (E_RNA) where: Base-Base interactions energy: -173.149 where: short stacking energy: -77.921 Base-Backbone interact. energy: -1.613 local terms energy: -84.604277 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -265.314207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.314207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.314207 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -87.780 Base-Backbone interact. energy: 2.103 local terms energy: -88.740273 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -208.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.525037 (E_RNA) where: Base-Base interactions energy: -131.287 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.248 local terms energy: -76.990474 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -4.795 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -193.645820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.645820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.645820 (E_RNA) where: Base-Base interactions energy: -103.368 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.983 local terms energy: -89.295286 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -168.280393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.280393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.280393 (E_RNA) where: Base-Base interactions energy: -87.744 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.261 local terms energy: -80.274923 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -9.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -378.678037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678037 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -104.405 Base-Backbone interact. energy: -1.278 local terms energy: -114.025794 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -364.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200211 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.107 local terms energy: -111.832448 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -18.288 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -354.415946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415946 (E_RNA) where: Base-Base interactions energy: -239.368 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.720 local terms energy: -114.327268 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -353.590759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.590759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.590759 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -103.545 Base-Backbone interact. energy: 0.039 local terms energy: -111.609595 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -19.335 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: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -303.096222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.096222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.096222 (E_RNA) where: Base-Base interactions energy: -199.134 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.429 local terms energy: -103.532589 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -21.155 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -276.681464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.681464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.681464 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.996 local terms energy: -101.379576 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -21.963 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -268.771516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.771516 (E_RNA) where: Base-Base interactions energy: -169.462 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.876 local terms energy: -98.433959 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -208.433329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.433329 (E_RNA) where: Base-Base interactions energy: -127.791 where: short stacking energy: -71.047 Base-Backbone interact. energy: -0.290 local terms energy: -80.352079 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -180.977589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977589 (E_RNA) where: Base-Base interactions energy: -94.961 where: short stacking energy: -56.446 Base-Backbone interact. energy: -0.254 local terms energy: -85.762647 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -12.624 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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -142.942372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.942372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.942372 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.104 local terms energy: -67.583643 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -379.487590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.487590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.487590 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.975 local terms energy: -113.831019 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -26.806 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -355.658230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.658230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658230 (E_RNA) where: Base-Base interactions energy: -249.698 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.222 local terms energy: -105.738211 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -343.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783987 (E_RNA) where: Base-Base interactions energy: -223.805 where: short stacking energy: -110.311 Base-Backbone interact. energy: -1.019 local terms energy: -118.959948 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -324.617199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.617199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.617199 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -92.239 Base-Backbone interact. energy: -0.059 local terms energy: -110.958661 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -285.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.920082 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.265 local terms energy: -105.556218 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -306.439309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439309 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.180 local terms energy: -90.863336 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -254.584642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.584642 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.630 local terms energy: -87.682329 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -8.469 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -211.208164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.208164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.208164 (E_RNA) where: Base-Base interactions energy: -118.476 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.161 local terms energy: -92.570846 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -118.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.374654 (E_RNA) where: Base-Base interactions energy: -42.721 where: short stacking energy: -42.721 Base-Backbone interact. energy: -1.364 local terms energy: -74.289778 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -3.681 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -187.948573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.948573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.948573 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -61.213 Base-Backbone interact. energy: -0.271 local terms energy: -85.537972 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -374.749975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.749975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.749975 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.408 local terms energy: -106.241011 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.026 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -341.007246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.007246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.007246 (E_RNA) where: Base-Base interactions energy: -224.734 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.686 local terms energy: -115.587662 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -28.756 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -356.631870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.631870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631870 (E_RNA) where: Base-Base interactions energy: -250.596 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.800 local terms energy: -105.236215 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -18.313 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -331.434021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.434021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.434021 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.155 local terms energy: -113.578444 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -288.031695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.031695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031695 (E_RNA) where: Base-Base interactions energy: -188.457 where: short stacking energy: -85.861 Base-Backbone interact. energy: -0.111 local terms energy: -99.464165 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -12.263 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -311.415332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.415332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.415332 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.414 local terms energy: -98.806777 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -260.270164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.270164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.270164 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.261 local terms energy: -93.311058 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -13.276 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -197.454802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.454802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.454802 (E_RNA) where: Base-Base interactions energy: -112.875 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.234 local terms energy: -84.346284 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -8.026 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -122.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.400477 (E_RNA) where: Base-Base interactions energy: -46.436 where: short stacking energy: -43.668 Base-Backbone interact. energy: -0.311 local terms energy: -75.653411 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -189.597939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.597939 (E_RNA) where: Base-Base interactions energy: -116.562 where: short stacking energy: -51.491 Base-Backbone interact. energy: 1.669 local terms energy: -74.704385 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -9.734 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -355.158255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158255 (E_RNA) where: Base-Base interactions energy: -237.903 where: short stacking energy: -114.100 Base-Backbone interact. energy: 0.169 local terms energy: -117.423734 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -11.008 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -370.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.156613 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -85.915 Base-Backbone interact. energy: -1.174 local terms energy: -121.635604 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -25.940 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -336.198566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.198566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.198566 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.270 local terms energy: -112.483994 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -344.886604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.886604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.886604 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.943 local terms energy: -98.647912 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -18.123 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: 98 Temperature: 1.100000 Total energy: -306.526819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.526819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.526819 (E_RNA) where: Base-Base interactions energy: -198.023 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.135 local terms energy: -108.369396 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -269.450725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.450725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.450725 (E_RNA) where: Base-Base interactions energy: -179.282 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.767 local terms energy: -89.401708 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -256.981858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.981858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.981858 (E_RNA) where: Base-Base interactions energy: -164.122 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.333 local terms energy: -92.527387 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -218.406077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406077 (E_RNA) where: Base-Base interactions energy: -140.786 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.194 local terms energy: -77.425245 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -191.876089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.876089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.876089 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -64.317 Base-Backbone interact. energy: 0.167 local terms energy: -88.198354 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -11.069 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -117.087560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.087560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.087560 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -31.832 Base-Backbone interact. energy: 0.209 local terms energy: -72.915047 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -356.879465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.879465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879465 (E_RNA) where: Base-Base interactions energy: -236.913 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.899 local terms energy: -119.066895 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.179 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -355.933745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.933745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.933745 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.302 local terms energy: -119.926174 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -365.006007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.006007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006007 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.373 local terms energy: -104.582226 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -348.129806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.129806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.129806 (E_RNA) where: Base-Base interactions energy: -245.847 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.230 local terms energy: -102.052485 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -307.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121482 (E_RNA) where: Base-Base interactions energy: -210.004 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.226 local terms energy: -96.890942 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -293.713711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.713711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713711 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.702 local terms energy: -96.068463 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -274.145782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.145782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.145782 (E_RNA) where: Base-Base interactions energy: -181.513 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.139 local terms energy: -92.493962 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -214.314287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.314287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.314287 (E_RNA) where: Base-Base interactions energy: -133.927 where: short stacking energy: -58.807 Base-Backbone interact. energy: -0.386 local terms energy: -80.002130 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -190.169927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.169927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.169927 (E_RNA) where: Base-Base interactions energy: -107.833 where: short stacking energy: -64.774 Base-Backbone interact. energy: -0.288 local terms energy: -82.049710 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -121.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693167 (E_RNA) where: Base-Base interactions energy: -55.025 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.549 local terms energy: -66.119307 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -363.483356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.483356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.483356 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.171 local terms energy: -127.789731 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -343.611255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.611255 (E_RNA) where: Base-Base interactions energy: -223.410 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.129 local terms energy: -120.072754 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -351.459068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.459068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.459068 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.184 local terms energy: -106.890684 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.363 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -361.107574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107574 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.370 local terms energy: -117.561905 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.431 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -302.406162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.406162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.406162 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -101.759 Base-Backbone interact. energy: 0.912 local terms energy: -94.467959 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.326 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -292.281594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.281594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.281594 (E_RNA) where: Base-Base interactions energy: -199.282 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.607 local terms energy: -92.392490 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -213.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.059006 (E_RNA) where: Base-Base interactions energy: -127.291 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.887 local terms energy: -84.881109 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -263.635441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.635441 (E_RNA) where: Base-Base interactions energy: -171.949 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.630 local terms energy: -91.056084 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -190.817532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.817532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.817532 (E_RNA) where: Base-Base interactions energy: -115.378 where: short stacking energy: -60.409 Base-Backbone interact. energy: 2.222 local terms energy: -77.660671 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -105.340149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.340149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.340149 (E_RNA) where: Base-Base interactions energy: -39.171 where: short stacking energy: -30.457 Base-Backbone interact. energy: 0.574 local terms energy: -66.742821 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -368.665698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.665698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.665698 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.075 local terms energy: -126.756060 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.243 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -352.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.188458 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -108.316 Base-Backbone interact. energy: -2.210 local terms energy: -125.338700 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -354.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.120355 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.168 local terms energy: -109.752608 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -14.844 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -359.345463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345463 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.626 local terms energy: -108.365409 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -323.900019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.900019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.900019 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.330 local terms energy: -98.442263 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -20.795 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -269.988441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988441 (E_RNA) where: Base-Base interactions energy: -180.832 where: short stacking energy: -69.706 Base-Backbone interact. energy: 1.046 local terms energy: -90.201917 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -223.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.034351 (E_RNA) where: Base-Base interactions energy: -147.613 where: short stacking energy: -60.972 Base-Backbone interact. energy: 0.017 local terms energy: -75.437841 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -5.934 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -212.850328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.850328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.850328 (E_RNA) where: Base-Base interactions energy: -127.924 where: short stacking energy: -71.948 Base-Backbone interact. energy: 1.157 local terms energy: -86.083139 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -266.149375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.149375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.149375 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.176 local terms energy: -94.067110 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -17.952 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -114.314970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.314970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.314970 (E_RNA) where: Base-Base interactions energy: -43.516 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.485 local terms energy: -70.313613 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -362.532428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.532428 (E_RNA) where: Base-Base interactions energy: -242.416 where: short stacking energy: -101.076 Base-Backbone interact. energy: -3.087 local terms energy: -117.029261 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -341.197636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.197636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.197636 (E_RNA) where: Base-Base interactions energy: -224.817 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.822 local terms energy: -115.558234 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -361.658745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.658745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.658745 (E_RNA) where: Base-Base interactions energy: -249.907 where: short stacking energy: -93.093 Base-Backbone interact. energy: -1.004 local terms energy: -110.748593 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -347.030445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030445 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.094 local terms energy: -110.848465 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -346.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.050181 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.130 local terms energy: -111.735451 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -27.946 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -275.035250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.035250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.035250 (E_RNA) where: Base-Base interactions energy: -190.466 where: short stacking energy: -75.467 Base-Backbone interact. energy: 0.521 local terms energy: -85.090681 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -11.320 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -200.341107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.341107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.341107 (E_RNA) where: Base-Base interactions energy: -124.982 where: short stacking energy: -57.994 Base-Backbone interact. energy: 0.153 local terms energy: -75.512515 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -9.160 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -190.117921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117921 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.150 local terms energy: -71.904828 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -258.209963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.209963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.209963 (E_RNA) where: Base-Base interactions energy: -171.377 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.212 local terms energy: -86.620466 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -124.875447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.875447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.875447 (E_RNA) where: Base-Base interactions energy: -46.713 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.073 local terms energy: -78.089304 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -365.184706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.184706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184706 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -116.584 Base-Backbone interact. energy: 1.677 local terms energy: -120.053755 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -32.688 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -370.638420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.638420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638420 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.914 local terms energy: -116.824376 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.074 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -331.423590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423590 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.206 local terms energy: -107.917251 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -340.495532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.495532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.495532 (E_RNA) where: Base-Base interactions energy: -231.969 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.081 local terms energy: -108.444939 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -340.648740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.648740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.648740 (E_RNA) where: Base-Base interactions energy: -230.750 where: short stacking energy: -93.130 Base-Backbone interact. energy: 0.599 local terms energy: -110.497426 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -284.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.164908 (E_RNA) where: Base-Base interactions energy: -185.219 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.101 local terms energy: -98.845055 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -231.999351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.999351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.999351 (E_RNA) where: Base-Base interactions energy: -145.981 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.452 local terms energy: -85.566551 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -271.832083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.832083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.832083 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.018 local terms energy: -103.742248 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -179.627697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627697 (E_RNA) where: Base-Base interactions energy: -107.388 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.153 local terms energy: -72.086505 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -113.651918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.651918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.651918 (E_RNA) where: Base-Base interactions energy: -37.457 where: short stacking energy: -37.457 Base-Backbone interact. energy: -0.545 local terms energy: -75.650005 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.517 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -373.895572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.895572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895572 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -104.394 Base-Backbone interact. energy: -1.668 local terms energy: -109.609415 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -31.373 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -359.944987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.944987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.944987 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.381 local terms energy: -116.736959 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -347.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.667894 (E_RNA) where: Base-Base interactions energy: -236.019 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.007 local terms energy: -111.641825 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -321.063422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063422 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.173 local terms energy: -103.325131 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -337.179241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.179241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.179241 (E_RNA) where: Base-Base interactions energy: -228.000 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.112 local terms energy: -109.067622 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -13.891 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -287.433133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.433133 (E_RNA) where: Base-Base interactions energy: -182.725 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.096 local terms energy: -104.611851 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -279.450615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.450615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.450615 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.180 local terms energy: -105.151616 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -194.829557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.829557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.829557 (E_RNA) where: Base-Base interactions energy: -115.950 where: short stacking energy: -53.879 Base-Backbone interact. energy: 0.186 local terms energy: -79.065980 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.124 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: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -124.519326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.519326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.519326 (E_RNA) where: Base-Base interactions energy: -40.946 where: short stacking energy: -40.549 Base-Backbone interact. energy: 2.741 local terms energy: -86.313951 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -4.659 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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -181.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.972381 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.415 local terms energy: -79.130049 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -4.682 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -381.061458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.061458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061458 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -101.349 Base-Backbone interact. energy: 0.176 local terms energy: -118.311059 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -362.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481525 (E_RNA) where: Base-Base interactions energy: -237.828 where: short stacking energy: -109.316 Base-Backbone interact. energy: 0.233 local terms energy: -124.886807 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -30.124 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -351.630717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.630717 (E_RNA) where: Base-Base interactions energy: -239.227 where: short stacking energy: -119.225 Base-Backbone interact. energy: 0.143 local terms energy: -112.546215 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -338.568196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.568196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.568196 (E_RNA) where: Base-Base interactions energy: -231.349 where: short stacking energy: -106.990 Base-Backbone interact. energy: -1.196 local terms energy: -106.023505 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -320.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.909104 (E_RNA) where: Base-Base interactions energy: -220.321 where: short stacking energy: -101.601 Base-Backbone interact. energy: -0.230 local terms energy: -100.358502 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -26.997 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -275.001581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.001581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.001581 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -89.013 Base-Backbone interact. energy: 0.063 local terms energy: -89.415790 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.592 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -271.673405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673405 (E_RNA) where: Base-Base interactions energy: -169.208 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.062 local terms energy: -102.403601 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -15.221 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -202.352316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.352316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.352316 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -55.513 Base-Backbone interact. energy: 0.036 local terms energy: -92.732537 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -118.533139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.533139 (E_RNA) where: Base-Base interactions energy: -46.283 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.202 local terms energy: -72.047649 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -166.697965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.697965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.697965 (E_RNA) where: Base-Base interactions energy: -91.882 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.350 local terms energy: -74.465918 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -371.872581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.872581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.872581 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.665 local terms energy: -109.057844 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -26.405 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -356.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408029 (E_RNA) where: Base-Base interactions energy: -233.638 where: short stacking energy: -108.334 Base-Backbone interact. energy: -1.347 local terms energy: -121.423027 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -346.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.836840 (E_RNA) where: Base-Base interactions energy: -236.873 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.105 local terms energy: -109.858837 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -347.270459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270459 (E_RNA) where: Base-Base interactions energy: -230.216 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.002 local terms energy: -117.052617 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -316.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.278503 (E_RNA) where: Base-Base interactions energy: -206.916 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.232 local terms energy: -109.130138 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -17.958 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -274.633474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.633474 (E_RNA) where: Base-Base interactions energy: -182.627 where: short stacking energy: -89.278 Base-Backbone interact. energy: -1.673 local terms energy: -90.333540 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -11.599 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -270.692421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.692421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.692421 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.631 local terms energy: -99.701302 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -17.202 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -175.702403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.702403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.702403 (E_RNA) where: Base-Base interactions energy: -92.661 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.992 local terms energy: -82.049466 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -13.829 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -130.192696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.192696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.192696 (E_RNA) where: Base-Base interactions energy: -55.774 where: short stacking energy: -36.050 Base-Backbone interact. energy: 0.360 local terms energy: -74.778318 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -2.612 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -106.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.191803 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -27.091 Base-Backbone interact. energy: 0.827 local terms energy: -79.927998 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -376.495070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.495070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.495070 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -98.031 Base-Backbone interact. energy: -0.617 local terms energy: -114.979654 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -358.584422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.584422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.584422 (E_RNA) where: Base-Base interactions energy: -237.984 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.829 local terms energy: -119.771234 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -348.803035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.803035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803035 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -90.405 Base-Backbone interact. energy: -0.141 local terms energy: -107.218397 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -337.463804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.463804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463804 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.342 local terms energy: -109.666538 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.840 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -308.489972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.489972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.489972 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.477 local terms energy: -103.333800 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -279.618530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.618530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.618530 (E_RNA) where: Base-Base interactions energy: -185.594 where: short stacking energy: -82.489 Base-Backbone interact. energy: 0.593 local terms energy: -94.617338 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -19.932 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: 107 Temperature: 1.200000 Total energy: -277.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.463196 (E_RNA) where: Base-Base interactions energy: -173.747 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.277 local terms energy: -103.439511 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -123.167362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.167362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.167362 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -47.660 Base-Backbone interact. energy: -0.071 local terms energy: -75.436392 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -163.285643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.285643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.285643 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -52.817 Base-Backbone interact. energy: -0.186 local terms energy: -74.357053 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -126.534433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.534433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.534433 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.070 local terms energy: -62.122437 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -1.473 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: 108 Temperature: 0.900000 Total energy: -369.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731098 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -118.183 Base-Backbone interact. energy: 0.082 local terms energy: -121.994057 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -34.109 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -369.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.438924 (E_RNA) where: Base-Base interactions energy: -260.217 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.943 local terms energy: -108.279606 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -25.427 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -346.999876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.999876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.999876 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.138 local terms energy: -99.761192 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -16.589 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -340.612515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.612515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.612515 (E_RNA) where: Base-Base interactions energy: -227.901 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.720 local terms energy: -111.991427 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.767 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -321.747034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.747034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.747034 (E_RNA) where: Base-Base interactions energy: -207.798 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.191 local terms energy: -113.757423 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.099 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: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -293.079649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.079649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.079649 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.232 local terms energy: -101.572900 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -276.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809569 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.966 local terms energy: -95.354989 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -118.858869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.858869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.858869 (E_RNA) where: Base-Base interactions energy: -51.474 where: short stacking energy: -49.767 Base-Backbone interact. energy: -0.135 local terms energy: -67.250010 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -123.339400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.339400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.339400 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.093 local terms energy: -81.293914 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -118.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553054 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -42.606 Base-Backbone interact. energy: 2.570 local terms energy: -80.117948 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -362.002412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.002412 (E_RNA) where: Base-Base interactions energy: -246.560 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.048 local terms energy: -115.394910 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -35.317 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: 109 Temperature: 0.950000 Total energy: -368.624532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624532 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.143 local terms energy: -107.659917 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -345.562167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.562167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562167 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -91.294 Base-Backbone interact. energy: 0.335 local terms energy: -111.375992 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -330.260214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.260214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260214 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -97.880 Base-Backbone interact. energy: -0.050 local terms energy: -113.940546 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -317.097057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.097057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.097057 (E_RNA) where: Base-Base interactions energy: -207.903 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.252 local terms energy: -108.941575 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -28.329 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: 109 Temperature: 1.150000 Total energy: -280.801022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.801022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801022 (E_RNA) where: Base-Base interactions energy: -178.135 where: short stacking energy: -79.377 Base-Backbone interact. energy: -0.331 local terms energy: -102.335294 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -20.955 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: 109 Temperature: 1.200000 Total energy: -279.128333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.128333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.128333 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.004 local terms energy: -104.102800 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.650 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -136.275803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.275803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.275803 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -52.625 Base-Backbone interact. energy: 4.469 local terms energy: -82.041645 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -113.429026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429026 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -36.977 Base-Backbone interact. energy: -0.273 local terms energy: -76.151184 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 1.351 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -113.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.764574 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.326 local terms energy: -74.767598 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -2.476 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -370.051140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051140 (E_RNA) where: Base-Base interactions energy: -256.430 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.464 local terms energy: -113.157376 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -360.627845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.627845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.627845 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.157 local terms energy: -117.834290 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -343.339424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339424 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -94.526 Base-Backbone interact. energy: 0.229 local terms energy: -98.337531 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -290.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.261221 (E_RNA) where: Base-Base interactions energy: -193.885 where: short stacking energy: -62.519 Base-Backbone interact. energy: -1.629 local terms energy: -94.747240 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -290.812436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.812436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812436 (E_RNA) where: Base-Base interactions energy: -184.678 where: short stacking energy: -91.518 Base-Backbone interact. energy: 0.035 local terms energy: -106.169176 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -293.174537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.174537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.174537 (E_RNA) where: Base-Base interactions energy: -191.498 where: short stacking energy: -79.065 Base-Backbone interact. energy: -0.147 local terms energy: -101.529541 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -18.325 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -263.087205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.087205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.087205 (E_RNA) where: Base-Base interactions energy: -170.492 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.702 local terms energy: -91.892804 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -125.529322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529322 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -50.964 Base-Backbone interact. energy: 0.011 local terms energy: -74.576739 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -143.893217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.893217 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.479 local terms energy: -77.217615 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -126.879755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.879755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.879755 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.303 local terms energy: -69.812004 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -3.963 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -369.608627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.608627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608627 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -101.219 Base-Backbone interact. energy: 1.905 local terms energy: -108.621241 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -24.763 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -341.852321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.852321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.852321 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.643 local terms energy: -100.738609 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -341.925053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.925053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.925053 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.286 local terms energy: -101.825285 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -311.476104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.476104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.476104 (E_RNA) where: Base-Base interactions energy: -204.558 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.834 local terms energy: -106.084263 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -295.037547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.037547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.037547 (E_RNA) where: Base-Base interactions energy: -180.010 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.951 local terms energy: -114.076488 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -316.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.046862 (E_RNA) where: Base-Base interactions energy: -214.604 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.199 local terms energy: -101.244144 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -279.369536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.369536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.369536 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -78.404 Base-Backbone interact. energy: -1.185 local terms energy: -94.845611 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -167.610667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.610667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.610667 (E_RNA) where: Base-Base interactions energy: -87.667 where: short stacking energy: -50.654 Base-Backbone interact. energy: 0.251 local terms energy: -80.193946 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.606 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -176.075013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.075013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.075013 (E_RNA) where: Base-Base interactions energy: -95.718 where: short stacking energy: -56.790 Base-Backbone interact. energy: 0.721 local terms energy: -81.078081 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -125.842580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842580 (E_RNA) where: Base-Base interactions energy: -52.769 where: short stacking energy: -40.958 Base-Backbone interact. energy: 3.010 local terms energy: -76.083941 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -377.724227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.724227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.724227 (E_RNA) where: Base-Base interactions energy: -265.284 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.990 local terms energy: -111.450065 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -345.515451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.515451 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -105.257 Base-Backbone interact. energy: -0.833 local terms energy: -114.170433 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -346.626585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.626585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626585 (E_RNA) where: Base-Base interactions energy: -234.440 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.825 local terms energy: -111.361400 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.398 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -333.513372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.513372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.513372 (E_RNA) where: Base-Base interactions energy: -225.203 where: short stacking energy: -101.714 Base-Backbone interact. energy: -1.122 local terms energy: -107.188187 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -335.813410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.813410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.813410 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.088 local terms energy: -111.613560 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -33.996 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -283.928226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.928226 (E_RNA) where: Base-Base interactions energy: -183.705 where: short stacking energy: -94.446 Base-Backbone interact. energy: -0.168 local terms energy: -100.055608 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -261.692096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.692096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.692096 (E_RNA) where: Base-Base interactions energy: -167.682 where: short stacking energy: -74.180 Base-Backbone interact. energy: -0.629 local terms energy: -93.381439 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -185.462554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.462554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.462554 (E_RNA) where: Base-Base interactions energy: -109.169 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.320 local terms energy: -75.973077 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -171.345399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.345399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.345399 (E_RNA) where: Base-Base interactions energy: -88.564 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.317 local terms energy: -82.464529 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -149.748605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.748605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.748605 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -45.183 Base-Backbone interact. energy: -0.272 local terms energy: -70.818317 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -2.634 tors. eta vs tors. theta energy: -7.820 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: 113 Temperature: 0.900000 Total energy: -380.093632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.093632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.093632 (E_RNA) where: Base-Base interactions energy: -268.168 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.239 local terms energy: -111.686628 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -350.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.393372 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -100.391 Base-Backbone interact. energy: 0.934 local terms energy: -120.255030 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -356.785222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.785222 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.124 local terms energy: -121.264296 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -352.078791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078791 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.068 local terms energy: -117.973958 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -332.128921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.128921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.128921 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -89.186 Base-Backbone interact. energy: -0.204 local terms energy: -104.869519 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -262.643419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.643419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.643419 (E_RNA) where: Base-Base interactions energy: -160.150 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.532 local terms energy: -101.961947 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -267.410386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.410386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410386 (E_RNA) where: Base-Base interactions energy: -171.425 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.911 local terms energy: -95.075025 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -24.637 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: 113 Temperature: 1.250000 Total energy: -186.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.945161 (E_RNA) where: Base-Base interactions energy: -104.999 where: short stacking energy: -55.123 Base-Backbone interact. energy: -1.409 local terms energy: -80.536533 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -10.853 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: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -190.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.998086 (E_RNA) where: Base-Base interactions energy: -97.350 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.143 local terms energy: -93.505380 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -114.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220752 (E_RNA) where: Base-Base interactions energy: -56.281 where: short stacking energy: -46.404 Base-Backbone interact. energy: 4.472 local terms energy: -62.412138 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -9.063 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -374.868882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.868882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.868882 (E_RNA) where: Base-Base interactions energy: -259.957 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.337 local terms energy: -114.575384 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -361.195751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.195751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.195751 (E_RNA) where: Base-Base interactions energy: -247.619 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.030 local terms energy: -113.546890 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -360.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857462 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.070 local terms energy: -118.116792 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -336.292618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292618 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -90.879 Base-Backbone interact. energy: -1.608 local terms energy: -104.684129 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -279.519134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.519134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.519134 (E_RNA) where: Base-Base interactions energy: -173.486 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.635 local terms energy: -105.398791 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -304.734422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.734422 (E_RNA) where: Base-Base interactions energy: -200.224 where: short stacking energy: -82.535 Base-Backbone interact. energy: -1.025 local terms energy: -103.485527 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -277.878527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.878527 (E_RNA) where: Base-Base interactions energy: -188.513 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.014 local terms energy: -89.351489 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -193.128132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.128132 (E_RNA) where: Base-Base interactions energy: -109.216 where: short stacking energy: -64.416 Base-Backbone interact. energy: 3.445 local terms energy: -87.356504 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.000 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -108.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211091 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -28.813 Base-Backbone interact. energy: -1.677 local terms energy: -69.970991 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -156.180271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.180271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.180271 (E_RNA) where: Base-Base interactions energy: -89.767 where: short stacking energy: -46.502 Base-Backbone interact. energy: -0.293 local terms energy: -66.119290 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -376.737006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.737006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.737006 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -107.090 Base-Backbone interact. energy: -1.121 local terms energy: -104.500356 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -373.474088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474088 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.841 local terms energy: -124.462513 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -335.472597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.472597 (E_RNA) where: Base-Base interactions energy: -226.247 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.103 local terms energy: -109.122692 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -332.053336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.053336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.053336 (E_RNA) where: Base-Base interactions energy: -217.637 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.180 local terms energy: -114.235688 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -288.645756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.645756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.645756 (E_RNA) where: Base-Base interactions energy: -189.644 where: short stacking energy: -75.496 Base-Backbone interact. energy: -0.170 local terms energy: -98.832406 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -294.499071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.499071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499071 (E_RNA) where: Base-Base interactions energy: -186.765 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.153 local terms energy: -107.580834 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -290.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.258553 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.187 local terms energy: -98.835079 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -206.580066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.580066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.580066 (E_RNA) where: Base-Base interactions energy: -118.153 where: short stacking energy: -66.264 Base-Backbone interact. energy: 0.956 local terms energy: -89.383372 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -169.780081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.780081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.780081 (E_RNA) where: Base-Base interactions energy: -101.990 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.422 local terms energy: -67.368368 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -133.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.318637 (E_RNA) where: Base-Base interactions energy: -71.403 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.772 local terms energy: -61.143210 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -366.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122739 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.006 local terms energy: -127.712533 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -367.604578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.604578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.604578 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.791 local terms energy: -104.261410 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -360.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.297370 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.179 local terms energy: -114.502309 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -341.594808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.594808 (E_RNA) where: Base-Base interactions energy: -232.787 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.286 local terms energy: -108.521390 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -303.765483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.765483 (E_RNA) where: Base-Base interactions energy: -200.361 where: short stacking energy: -85.299 Base-Backbone interact. energy: -0.101 local terms energy: -103.302954 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -275.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.689642 (E_RNA) where: Base-Base interactions energy: -179.442 where: short stacking energy: -86.073 Base-Backbone interact. energy: -0.003 local terms energy: -96.245496 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -266.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.439038 (E_RNA) where: Base-Base interactions energy: -177.822 where: short stacking energy: -77.888 Base-Backbone interact. energy: -0.320 local terms energy: -88.297060 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -19.796 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -210.033426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.033426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.033426 (E_RNA) where: Base-Base interactions energy: -120.998 where: short stacking energy: -62.496 Base-Backbone interact. energy: 0.998 local terms energy: -90.033682 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.536 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -194.037091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.037091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.037091 (E_RNA) where: Base-Base interactions energy: -102.874 where: short stacking energy: -49.170 Base-Backbone interact. energy: -0.563 local terms energy: -90.599574 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.881 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -139.885535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.885535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.885535 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -44.017 Base-Backbone interact. energy: 1.368 local terms energy: -70.272063 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -378.759855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759855 (E_RNA) where: Base-Base interactions energy: -255.839 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.382 local terms energy: -122.539223 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -374.264217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.264217 (E_RNA) where: Base-Base interactions energy: -260.245 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.480 local terms energy: -113.538915 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.874 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: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -349.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.296413 (E_RNA) where: Base-Base interactions energy: -248.067 where: short stacking energy: -94.043 Base-Backbone interact. energy: 0.054 local terms energy: -101.283470 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.045 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -323.677230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.677230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677230 (E_RNA) where: Base-Base interactions energy: -224.664 where: short stacking energy: -101.752 Base-Backbone interact. energy: -1.743 local terms energy: -97.270356 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -16.476 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -310.790060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.790060 (E_RNA) where: Base-Base interactions energy: -203.261 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.255 local terms energy: -107.274121 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -268.347500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347500 (E_RNA) where: Base-Base interactions energy: -168.341 where: short stacking energy: -79.580 Base-Backbone interact. energy: 0.171 local terms energy: -100.177405 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -265.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.248367 (E_RNA) where: Base-Base interactions energy: -175.572 where: short stacking energy: -82.062 Base-Backbone interact. energy: -0.136 local terms energy: -89.540165 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -19.595 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -232.140059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.140059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.140059 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.198 local terms energy: -88.538989 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -194.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.344409 (E_RNA) where: Base-Base interactions energy: -121.533 where: short stacking energy: -57.644 Base-Backbone interact. energy: 1.828 local terms energy: -74.639396 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.444436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.444436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.444436 (E_RNA) where: Base-Base interactions energy: -60.653 where: short stacking energy: -45.746 Base-Backbone interact. energy: 0.453 local terms energy: -64.244859 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -370.634176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.634176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.634176 (E_RNA) where: Base-Base interactions energy: -257.377 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.638 local terms energy: -112.618570 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -366.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835919 (E_RNA) where: Base-Base interactions energy: -254.442 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.424 local terms energy: -111.970551 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -351.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.853277 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -102.159 Base-Backbone interact. energy: -0.924 local terms energy: -107.386771 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -16.426 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -326.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.331449 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.173 local terms energy: -107.078807 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -10.740 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -299.980807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.980807 (E_RNA) where: Base-Base interactions energy: -194.401 where: short stacking energy: -98.287 Base-Backbone interact. energy: -1.350 local terms energy: -104.229296 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -258.294637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.294637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.294637 (E_RNA) where: Base-Base interactions energy: -162.555 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.575 local terms energy: -95.165143 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -301.103947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.103947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.103947 (E_RNA) where: Base-Base interactions energy: -205.220 where: short stacking energy: -98.720 Base-Backbone interact. energy: -0.811 local terms energy: -95.072858 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.933 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -223.330144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.330144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330144 (E_RNA) where: Base-Base interactions energy: -139.036 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.511 local terms energy: -83.783831 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -170.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.014618 (E_RNA) where: Base-Base interactions energy: -96.528 where: short stacking energy: -54.161 Base-Backbone interact. energy: 0.683 local terms energy: -74.170054 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -121.112284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.112284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.112284 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.220 local terms energy: -68.830119 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -368.547114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.547114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.547114 (E_RNA) where: Base-Base interactions energy: -250.798 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.344 local terms energy: -117.405408 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -363.408189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408189 (E_RNA) where: Base-Base interactions energy: -249.790 where: short stacking energy: -97.553 Base-Backbone interact. energy: -0.019 local terms energy: -113.599504 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -359.719653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.719653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.719653 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -101.696 Base-Backbone interact. energy: 2.710 local terms energy: -108.435790 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.125 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -347.257854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.257854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257854 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -107.029 Base-Backbone interact. energy: 0.166 local terms energy: -118.493887 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -309.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351252 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -100.581 Base-Backbone interact. energy: 0.911 local terms energy: -108.883715 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -287.565797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.565797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.565797 (E_RNA) where: Base-Base interactions energy: -192.613 where: short stacking energy: -84.884 Base-Backbone interact. energy: 0.197 local terms energy: -95.148930 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -255.430067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.430067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.430067 (E_RNA) where: Base-Base interactions energy: -162.188 where: short stacking energy: -75.801 Base-Backbone interact. energy: -1.036 local terms energy: -92.205818 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -16.870 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -179.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.892932 (E_RNA) where: Base-Base interactions energy: -90.482 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.431 local terms energy: -88.980257 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -215.149715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.149715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.149715 (E_RNA) where: Base-Base interactions energy: -123.229 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.226 local terms energy: -91.695347 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -149.053302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.053302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.053302 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.122 local terms energy: -60.586733 where: bonds (distance) C4'-P energy: -2.142 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -366.560531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.560531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.560531 (E_RNA) where: Base-Base interactions energy: -249.992 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.038 local terms energy: -116.530583 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -353.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455714 (E_RNA) where: Base-Base interactions energy: -243.046 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.134 local terms energy: -110.276104 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -359.390150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390150 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.186 local terms energy: -115.158228 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -357.046346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.046346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.046346 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.320 local terms energy: -105.693940 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.236 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -314.155219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.155219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.155219 (E_RNA) where: Base-Base interactions energy: -204.051 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.365 local terms energy: -109.739287 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -271.210790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.210790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.210790 (E_RNA) where: Base-Base interactions energy: -178.897 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.508 local terms energy: -91.806414 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -19.566 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: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -264.701146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701146 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -77.380 Base-Backbone interact. energy: -1.089 local terms energy: -96.300845 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -179.494027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.494027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.494027 (E_RNA) where: Base-Base interactions energy: -97.788 where: short stacking energy: -47.980 Base-Backbone interact. energy: 0.947 local terms energy: -82.653293 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -147.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.884446 (E_RNA) where: Base-Base interactions energy: -75.647 where: short stacking energy: -49.043 Base-Backbone interact. energy: 0.884 local terms energy: -73.121075 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -196.297898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.297898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.297898 (E_RNA) where: Base-Base interactions energy: -115.037 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.050 local terms energy: -81.210984 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -371.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831731 (E_RNA) where: Base-Base interactions energy: -247.760 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.304 local terms energy: -123.767465 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.096 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -358.171748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.171748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.171748 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -102.104 Base-Backbone interact. energy: -0.852 local terms energy: -116.453880 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -24.348 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -355.673105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673105 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -101.946 Base-Backbone interact. energy: -0.106 local terms energy: -105.859123 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -362.370719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.370719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.370719 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.927 local terms energy: -109.806182 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -333.418434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.418434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.418434 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -103.021 Base-Backbone interact. energy: -0.157 local terms energy: -105.635735 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -268.650677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.650677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.650677 (E_RNA) where: Base-Base interactions energy: -172.136 where: short stacking energy: -77.030 Base-Backbone interact. energy: -1.349 local terms energy: -95.165509 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -264.340399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.340399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.340399 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -81.784 Base-Backbone interact. energy: 0.580 local terms energy: -88.952661 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -17.175 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -192.469546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.469546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.469546 (E_RNA) where: Base-Base interactions energy: -114.564 where: short stacking energy: -56.968 Base-Backbone interact. energy: 0.659 local terms energy: -78.564642 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -131.960186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.960186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.960186 (E_RNA) where: Base-Base interactions energy: -63.751 where: short stacking energy: -54.829 Base-Backbone interact. energy: -0.492 local terms energy: -67.717480 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -6.326 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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -150.750177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.750177 (E_RNA) where: Base-Base interactions energy: -83.583 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.423 local terms energy: -66.744858 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -374.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.050634 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.406 local terms energy: -117.278408 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -350.680042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680042 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -109.006 Base-Backbone interact. energy: -0.181 local terms energy: -113.160261 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -364.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467240 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -102.092 Base-Backbone interact. energy: -1.231 local terms energy: -111.379758 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -337.255868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.255868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.255868 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.085 local terms energy: -104.154323 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -344.579355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579355 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.730 local terms energy: -118.725467 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -280.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.340465 (E_RNA) where: Base-Base interactions energy: -186.587 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.437 local terms energy: -93.316319 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -287.545888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.545888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.545888 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -87.131 Base-Backbone interact. energy: 1.985 local terms energy: -97.232402 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -177.525405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.525405 (E_RNA) where: Base-Base interactions energy: -102.637 where: short stacking energy: -57.467 Base-Backbone interact. energy: 1.809 local terms energy: -76.697470 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -126.681267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.681267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.681267 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -57.564 Base-Backbone interact. energy: 0.868 local terms energy: -68.651451 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -158.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.771566 (E_RNA) where: Base-Base interactions energy: -85.853 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.202 local terms energy: -72.717127 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -374.518414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518414 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.005 local terms energy: -125.579241 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -364.123837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.123837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.123837 (E_RNA) where: Base-Base interactions energy: -251.318 where: short stacking energy: -101.129 Base-Backbone interact. energy: 0.204 local terms energy: -113.009242 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -347.776375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.776375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776375 (E_RNA) where: Base-Base interactions energy: -229.837 where: short stacking energy: -106.377 Base-Backbone interact. energy: 0.463 local terms energy: -118.402181 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -342.999834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.999834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.999834 (E_RNA) where: Base-Base interactions energy: -232.363 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.171 local terms energy: -110.465711 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -321.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.393682 (E_RNA) where: Base-Base interactions energy: -214.654 where: short stacking energy: -100.939 Base-Backbone interact. energy: -1.717 local terms energy: -105.022167 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -271.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.047687 (E_RNA) where: Base-Base interactions energy: -174.328 where: short stacking energy: -85.208 Base-Backbone interact. energy: 1.133 local terms energy: -97.852740 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -272.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.563788 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -87.815 Base-Backbone interact. energy: 1.761 local terms energy: -97.653736 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -203.052111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.052111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.052111 (E_RNA) where: Base-Base interactions energy: -113.372 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.336 local terms energy: -89.344034 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -110.954644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.954644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.954644 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -47.959 Base-Backbone interact. energy: -0.298 local terms energy: -59.416959 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -2.199 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -128.085196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.085196 (E_RNA) where: Base-Base interactions energy: -59.830 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.209 local terms energy: -68.045783 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -370.859473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859473 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.905 local terms energy: -116.762976 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -28.515 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -357.779105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.779105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779105 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.059 local terms energy: -118.525315 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -360.259586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259586 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -111.744 Base-Backbone interact. energy: -1.549 local terms energy: -119.008059 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -31.806 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -331.761436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.761436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761436 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -105.484 Base-Backbone interact. energy: -1.035 local terms energy: -106.096029 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -340.954940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.954940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.954940 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.193 local terms energy: -101.251111 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -22.255 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -283.975077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.975077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.975077 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -88.030 Base-Backbone interact. energy: 0.125 local terms energy: -98.803505 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -226.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669583 (E_RNA) where: Base-Base interactions energy: -145.319 where: short stacking energy: -68.011 Base-Backbone interact. energy: -0.646 local terms energy: -80.705460 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -231.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.748360 (E_RNA) where: Base-Base interactions energy: -154.403 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.344 local terms energy: -77.001633 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -9.946 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: 124 Temperature: 1.300000 Total energy: -113.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.474860 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -26.780 Base-Backbone interact. energy: -0.314 local terms energy: -72.275564 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -118.295380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.295380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.295380 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -43.894 Base-Backbone interact. energy: 1.673 local terms energy: -74.942545 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -6.685 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -364.752634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.752634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.752634 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.445 local terms energy: -105.293699 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -345.598112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598112 (E_RNA) where: Base-Base interactions energy: -236.625 where: short stacking energy: -107.051 Base-Backbone interact. energy: -1.513 local terms energy: -107.460642 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -368.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.418203 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -115.339 Base-Backbone interact. energy: 0.215 local terms energy: -125.498064 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -35.236 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -340.085709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.085709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.085709 (E_RNA) where: Base-Base interactions energy: -238.249 where: short stacking energy: -89.397 Base-Backbone interact. energy: 0.609 local terms energy: -102.446274 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -20.640 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -320.143690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.143690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.143690 (E_RNA) where: Base-Base interactions energy: -214.918 where: short stacking energy: -98.241 Base-Backbone interact. energy: -0.963 local terms energy: -104.262188 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -287.662772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662772 (E_RNA) where: Base-Base interactions energy: -194.151 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.014 local terms energy: -93.498637 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -31.945 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -185.680122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.680122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680122 (E_RNA) where: Base-Base interactions energy: -104.914 where: short stacking energy: -68.200 Base-Backbone interact. energy: -0.085 local terms energy: -80.681294 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -149.443725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.443725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.443725 (E_RNA) where: Base-Base interactions energy: -66.467 where: short stacking energy: -35.583 Base-Backbone interact. energy: 1.102 local terms energy: -84.079524 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -193.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616078 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.761 local terms energy: -69.441969 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -129.344327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.344327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.344327 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -40.022 Base-Backbone interact. energy: -0.982 local terms energy: -80.083282 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -374.532153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.532153 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.875 local terms energy: -111.241838 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -351.798416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798416 (E_RNA) where: Base-Base interactions energy: -229.924 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.036 local terms energy: -121.838371 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.598 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -353.710606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710606 (E_RNA) where: Base-Base interactions energy: -242.083 where: short stacking energy: -119.654 Base-Backbone interact. energy: -0.054 local terms energy: -111.574209 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -343.963888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.963888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.963888 (E_RNA) where: Base-Base interactions energy: -237.193 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.626 local terms energy: -106.144734 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.005 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -295.621781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.621781 (E_RNA) where: Base-Base interactions energy: -197.130 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.028 local terms energy: -98.463579 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -294.973811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.973811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.973811 (E_RNA) where: Base-Base interactions energy: -204.011 where: short stacking energy: -82.691 Base-Backbone interact. energy: 0.109 local terms energy: -91.071212 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -195.895197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.895197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.895197 (E_RNA) where: Base-Base interactions energy: -107.988 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.281 local terms energy: -87.626127 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -148.374774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.374774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.374774 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -48.605 Base-Backbone interact. energy: -0.097 local terms energy: -78.467371 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -156.844441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.844441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.844441 (E_RNA) where: Base-Base interactions energy: -97.670 where: short stacking energy: -58.959 Base-Backbone interact. energy: -0.032 local terms energy: -59.142287 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -109.931557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.931557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.931557 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.276 local terms energy: -78.855058 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -0.505 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -373.959531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.959531 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -98.590 Base-Backbone interact. energy: -0.906 local terms energy: -117.856549 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -373.824844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.824844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824844 (E_RNA) where: Base-Base interactions energy: -243.334 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.062 local terms energy: -130.427967 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -34.560 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -343.188411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.188411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.188411 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.132 local terms energy: -104.020622 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.082 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -349.998939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.998939 (E_RNA) where: Base-Base interactions energy: -240.134 where: short stacking energy: -89.771 Base-Backbone interact. energy: -1.135 local terms energy: -108.730500 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -21.882 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -275.722438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.722438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.722438 (E_RNA) where: Base-Base interactions energy: -186.109 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.072 local terms energy: -89.540963 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -264.986924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.986924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.986924 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -69.101 Base-Backbone interact. energy: 0.236 local terms energy: -94.284333 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -196.831182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.831182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.831182 (E_RNA) where: Base-Base interactions energy: -108.413 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.069 local terms energy: -88.349667 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -17.485 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: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -119.544529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.544529 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -39.694 Base-Backbone interact. energy: 1.049 local terms energy: -68.810360 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -159.681586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.681586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.681586 (E_RNA) where: Base-Base interactions energy: -87.180 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.295 local terms energy: -72.206815 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -108.513035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.513035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.513035 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -34.037 Base-Backbone interact. energy: -0.287 local terms energy: -69.583220 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -373.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823369 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -109.194 Base-Backbone interact. energy: 0.692 local terms energy: -106.943684 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -13.109 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -361.302422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.302422 (E_RNA) where: Base-Base interactions energy: -237.376 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.817 local terms energy: -123.109038 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -31.103 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: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -348.634252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.634252 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.456 local terms energy: -99.079052 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -335.533708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.533708 (E_RNA) where: Base-Base interactions energy: -228.454 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.765 local terms energy: -106.314990 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -276.642396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642396 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.745 local terms energy: -84.457644 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -290.509490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.509490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509490 (E_RNA) where: Base-Base interactions energy: -189.042 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.338 local terms energy: -101.129520 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -187.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.123345 (E_RNA) where: Base-Base interactions energy: -105.051 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.286 local terms energy: -81.785584 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -126.062370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.062370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.062370 (E_RNA) where: Base-Base interactions energy: -44.846 where: short stacking energy: -42.602 Base-Backbone interact. energy: 3.028 local terms energy: -84.244871 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -168.133713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.133713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.133713 (E_RNA) where: Base-Base interactions energy: -95.941 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.555 local terms energy: -71.637811 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -8.168 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -135.721011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.721011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.721011 (E_RNA) where: Base-Base interactions energy: -62.568 where: short stacking energy: -34.637 Base-Backbone interact. energy: 0.803 local terms energy: -73.956160 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -2.062 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: 129 Temperature: 0.900000 Total energy: -375.751303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751303 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -92.032 Base-Backbone interact. energy: -1.138 local terms energy: -112.707023 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -364.932885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.932885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.932885 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.188 local terms energy: -111.262864 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -348.563827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563827 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -109.501 Base-Backbone interact. energy: 0.772 local terms energy: -121.388606 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -307.696380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.696380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.696380 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.883 local terms energy: -101.444269 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -325.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.225830 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.237 local terms energy: -115.801119 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -300.484696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.484696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.484696 (E_RNA) where: Base-Base interactions energy: -214.110 where: short stacking energy: -94.852 Base-Backbone interact. energy: 0.430 local terms energy: -86.805541 where: bonds (distance) C4'-P energy: -3.146 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -29.686 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -205.537744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.537744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.537744 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -62.930 Base-Backbone interact. energy: -0.465 local terms energy: -83.944256 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -174.958664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.958664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.958664 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.857 local terms energy: -74.024811 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -144.531818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.531818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.531818 (E_RNA) where: Base-Base interactions energy: -86.234 where: short stacking energy: -45.475 Base-Backbone interact. energy: 0.851 local terms energy: -59.148283 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -9.290 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -112.782052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.782052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.782052 (E_RNA) where: Base-Base interactions energy: -50.095 where: short stacking energy: -49.592 Base-Backbone interact. energy: -0.214 local terms energy: -62.473389 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -374.156041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.156041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.156041 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.100 local terms energy: -116.697056 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -349.356892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356892 (E_RNA) where: Base-Base interactions energy: -234.482 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.252 local terms energy: -114.622911 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -339.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.806624 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -104.138 Base-Backbone interact. energy: -0.719 local terms energy: -104.403398 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -290.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.641416 (E_RNA) where: Base-Base interactions energy: -191.330 where: short stacking energy: -88.847 Base-Backbone interact. energy: 0.459 local terms energy: -99.770093 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -19.690 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -302.482408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.482408 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -90.721 Base-Backbone interact. energy: -1.638 local terms energy: -98.478981 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -25.429 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -312.288834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.288834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.288834 (E_RNA) where: Base-Base interactions energy: -204.023 where: short stacking energy: -91.780 Base-Backbone interact. energy: -0.744 local terms energy: -107.521727 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -207.006393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006393 (E_RNA) where: Base-Base interactions energy: -130.549 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.752 local terms energy: -75.705753 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -167.578857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.578857 (E_RNA) where: Base-Base interactions energy: -85.906 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.113 local terms energy: -81.559182 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -11.168 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -118.814210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.814210 (E_RNA) where: Base-Base interactions energy: -56.396 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.511 local terms energy: -61.907390 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: 5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -158.377285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.377285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.377285 (E_RNA) where: Base-Base interactions energy: -82.820 where: short stacking energy: -44.066 Base-Backbone interact. energy: 1.857 local terms energy: -77.414160 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -372.343578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.343578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.343578 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.289 local terms energy: -109.377857 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -348.455292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.455292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.455292 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.096 local terms energy: -118.696209 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -362.717601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717601 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.188 local terms energy: -111.328116 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -320.728903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.728903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.728903 (E_RNA) where: Base-Base interactions energy: -221.349 where: short stacking energy: -93.895 Base-Backbone interact. energy: 1.387 local terms energy: -100.767046 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -282.131135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.131135 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.902 local terms energy: -97.249663 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -336.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.711530 (E_RNA) where: Base-Base interactions energy: -223.290 where: short stacking energy: -105.863 Base-Backbone interact. energy: -0.597 local terms energy: -112.824566 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -32.830 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -194.247352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.247352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.247352 (E_RNA) where: Base-Base interactions energy: -108.241 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.679 local terms energy: -85.327915 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -10.161 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -193.900467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900467 (E_RNA) where: Base-Base interactions energy: -105.735 where: short stacking energy: -54.503 Base-Backbone interact. energy: 1.531 local terms energy: -89.696032 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -10.212 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -155.472203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.472203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.472203 (E_RNA) where: Base-Base interactions energy: -85.381 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.439 local terms energy: -69.651771 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -149.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.005815 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.123 local terms energy: -75.856445 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -368.442345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.442345 (E_RNA) where: Base-Base interactions energy: -255.896 where: short stacking energy: -99.192 Base-Backbone interact. energy: -0.713 local terms energy: -111.832597 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.378 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -353.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.767561 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -114.364 Base-Backbone interact. energy: 1.298 local terms energy: -116.855224 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.683 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -331.098134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.098134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.098134 (E_RNA) where: Base-Base interactions energy: -224.646 where: short stacking energy: -95.200 Base-Backbone interact. energy: -0.080 local terms energy: -106.372613 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -344.210616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.210616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.210616 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -93.892 Base-Backbone interact. energy: -1.122 local terms energy: -98.703883 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -326.701210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.701210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.701210 (E_RNA) where: Base-Base interactions energy: -213.891 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.066 local terms energy: -112.744745 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -33.350 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: 132 Temperature: 1.150000 Total energy: -267.576105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.576105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.576105 (E_RNA) where: Base-Base interactions energy: -170.961 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.274 local terms energy: -96.341236 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -14.696 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -219.755590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.755590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.755590 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.082 local terms energy: -84.513481 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -175.740463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.740463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.740463 (E_RNA) where: Base-Base interactions energy: -95.468 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.545 local terms energy: -79.726807 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -10.226 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: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -126.672021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.672021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.672021 (E_RNA) where: Base-Base interactions energy: -55.476 where: short stacking energy: -55.476 Base-Backbone interact. energy: -0.021 local terms energy: -71.175574 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -7.998 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -122.799521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.799521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.799521 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.259 local terms energy: -84.448594 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -378.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624736 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.388 local terms energy: -119.028560 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.664 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: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -355.259620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259620 (E_RNA) where: Base-Base interactions energy: -234.659 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.397 local terms energy: -120.203944 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -335.416424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.416424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.416424 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -97.798 Base-Backbone interact. energy: -1.141 local terms energy: -108.451572 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -328.418899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418899 (E_RNA) where: Base-Base interactions energy: -213.129 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.152 local terms energy: -115.137947 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -29.974 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -333.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.527940 (E_RNA) where: Base-Base interactions energy: -237.938 where: short stacking energy: -92.687 Base-Backbone interact. energy: -1.223 local terms energy: -94.366998 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -22.264 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: 133 Temperature: 1.150000 Total energy: -319.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.444608 (E_RNA) where: Base-Base interactions energy: -214.198 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.606 local terms energy: -104.640931 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -216.312139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312139 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.199 local terms energy: -83.529958 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -166.607090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.607090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.607090 (E_RNA) where: Base-Base interactions energy: -92.785 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.091 local terms energy: -73.730831 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -129.760320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.760320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.760320 (E_RNA) where: Base-Base interactions energy: -55.945 where: short stacking energy: -44.328 Base-Backbone interact. energy: -0.243 local terms energy: -73.572601 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -114.517328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.517328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.517328 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -25.910 Base-Backbone interact. energy: 2.096 local terms energy: -73.800035 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -358.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.804429 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.260 local terms energy: -120.298247 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -374.057421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057421 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.186 local terms energy: -112.813573 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -11.795 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -332.509976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.509976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.509976 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -97.903 Base-Backbone interact. energy: -0.467 local terms energy: -106.505486 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.802 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -330.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418972 (E_RNA) where: Base-Base interactions energy: -217.269 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.260 local terms energy: -112.890053 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -327.810486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.810486 (E_RNA) where: Base-Base interactions energy: -222.937 where: short stacking energy: -104.314 Base-Backbone interact. energy: 1.096 local terms energy: -105.969391 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -329.439124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.439124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.439124 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.741 local terms energy: -99.646887 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -22.190 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -232.245056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.245056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.245056 (E_RNA) where: Base-Base interactions energy: -155.316 where: short stacking energy: -73.096 Base-Backbone interact. energy: 2.801 local terms energy: -79.730204 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -9.719 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -187.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.092497 (E_RNA) where: Base-Base interactions energy: -100.387 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.012 local terms energy: -86.693038 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -121.442481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.442481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.442481 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -35.984 Base-Backbone interact. energy: -1.085 local terms energy: -79.490289 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -120.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.023065 (E_RNA) where: Base-Base interactions energy: -47.412 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.157 local terms energy: -72.453996 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -358.402150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.402150 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -106.522 Base-Backbone interact. energy: -0.928 local terms energy: -114.803602 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -19.603 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -369.447264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.447264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.447264 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -101.132 Base-Backbone interact. energy: -0.274 local terms energy: -114.898005 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -339.739395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.739395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.739395 (E_RNA) where: Base-Base interactions energy: -228.316 where: short stacking energy: -105.697 Base-Backbone interact. energy: -1.099 local terms energy: -110.323882 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -340.573263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.573263 (E_RNA) where: Base-Base interactions energy: -230.470 where: short stacking energy: -106.203 Base-Backbone interact. energy: -1.305 local terms energy: -108.798099 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -340.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.679475 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.005 local terms energy: -107.488720 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -337.400050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.400050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.400050 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -86.949 Base-Backbone interact. energy: -0.124 local terms energy: -106.034785 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -20.907 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -269.280868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.280868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.280868 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.376 local terms energy: -100.016735 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -172.249284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249284 (E_RNA) where: Base-Base interactions energy: -99.332 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.196 local terms energy: -72.721052 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -1.909 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -104.997534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.997534 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.493 local terms energy: -63.627192 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -1.904 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -111.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.126120 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -38.548 Base-Backbone interact. energy: 0.210 local terms energy: -67.876704 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -376.629415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629415 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -103.018 Base-Backbone interact. energy: -1.209 local terms energy: -108.838702 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -357.472649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.472649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.472649 (E_RNA) where: Base-Base interactions energy: -233.542 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.761 local terms energy: -123.169704 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -31.224 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: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -348.135544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.135544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.135544 (E_RNA) where: Base-Base interactions energy: -235.276 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.181 local terms energy: -112.677884 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -329.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.618143 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.482 local terms energy: -107.847776 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.771 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -335.389989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.389989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.389989 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -94.243 Base-Backbone interact. energy: 0.220 local terms energy: -101.409233 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -306.115855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115855 (E_RNA) where: Base-Base interactions energy: -199.330 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.568 local terms energy: -106.217379 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -273.016256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.016256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.016256 (E_RNA) where: Base-Base interactions energy: -168.764 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.027 local terms energy: -104.224899 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -181.462343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.462343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.462343 (E_RNA) where: Base-Base interactions energy: -103.289 where: short stacking energy: -49.993 Base-Backbone interact. energy: -0.173 local terms energy: -77.999511 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -148.968374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.968374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.968374 (E_RNA) where: Base-Base interactions energy: -76.181 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.450 local terms energy: -72.337372 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -6.690 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -141.017485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.017485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.017485 (E_RNA) where: Base-Base interactions energy: -83.063 where: short stacking energy: -46.036 Base-Backbone interact. energy: -0.270 local terms energy: -57.684333 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -373.819705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819705 (E_RNA) where: Base-Base interactions energy: -253.638 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.534 local terms energy: -119.648061 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -351.396842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396842 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -105.559 Base-Backbone interact. energy: -1.395 local terms energy: -112.646387 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -351.360095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.360095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.360095 (E_RNA) where: Base-Base interactions energy: -238.181 where: short stacking energy: -112.677 Base-Backbone interact. energy: 0.462 local terms energy: -113.641486 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -353.531446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.531446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.531446 (E_RNA) where: Base-Base interactions energy: -247.661 where: short stacking energy: -97.877 Base-Backbone interact. energy: -0.527 local terms energy: -105.344127 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.582 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -329.458092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.458092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.458092 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.214 local terms energy: -110.902612 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -304.926257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.926257 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -88.682 Base-Backbone interact. energy: -1.243 local terms energy: -97.459425 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -20.498 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -249.121085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.121085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.121085 (E_RNA) where: Base-Base interactions energy: -162.775 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.601 local terms energy: -85.744541 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -148.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.051929 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -50.943 Base-Backbone interact. energy: 0.944 local terms energy: -85.371113 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -7.287 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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -168.725459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.725459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.725459 (E_RNA) where: Base-Base interactions energy: -90.685 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.632 local terms energy: -77.408026 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -4.345 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -120.251583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.251583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.251583 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -37.103 Base-Backbone interact. energy: -1.099 local terms energy: -72.839284 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -0.597 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -374.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.524268 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.925 local terms energy: -110.726753 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -22.226 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -352.868688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.868688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.868688 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.325 local terms energy: -120.808761 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.282 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -355.044358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.044358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044358 (E_RNA) where: Base-Base interactions energy: -248.297 where: short stacking energy: -102.827 Base-Backbone interact. energy: -0.809 local terms energy: -105.937699 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -341.563970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.563970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.563970 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.134 local terms energy: -112.766527 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -345.755748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.755748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.755748 (E_RNA) where: Base-Base interactions energy: -231.672 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.252 local terms energy: -113.830825 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -33.989 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -313.410058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.410058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410058 (E_RNA) where: Base-Base interactions energy: -210.351 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.122 local terms energy: -102.937711 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -261.199814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.199814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.199814 (E_RNA) where: Base-Base interactions energy: -170.700 where: short stacking energy: -85.683 Base-Backbone interact. energy: 0.138 local terms energy: -90.637962 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -181.267784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.267784 (E_RNA) where: Base-Base interactions energy: -100.117 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.578 local terms energy: -80.572946 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -114.688384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.688384 (E_RNA) where: Base-Base interactions energy: -37.461 where: short stacking energy: -36.931 Base-Backbone interact. energy: -0.422 local terms energy: -76.805327 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -113.072810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.072810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.072810 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -44.736 Base-Backbone interact. energy: 0.289 local terms energy: -64.839368 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: 0.661 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -381.096033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.096033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.096033 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -100.131 Base-Backbone interact. energy: 2.471 local terms energy: -110.400532 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -358.020630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.020630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.020630 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.092 local terms energy: -117.796928 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -33.062 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -346.419031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.419031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.419031 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.549 local terms energy: -102.100570 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -331.154914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.154914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.154914 (E_RNA) where: Base-Base interactions energy: -216.657 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.308 local terms energy: -114.189500 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.388 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -331.494530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.494530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.494530 (E_RNA) where: Base-Base interactions energy: -220.946 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.049 local terms energy: -110.500181 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.787 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -282.122741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122741 (E_RNA) where: Base-Base interactions energy: -184.279 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.147 local terms energy: -97.696079 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -297.426968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.426968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.426968 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.406 local terms energy: -87.950156 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -16.482 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -203.234961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.234961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.234961 (E_RNA) where: Base-Base interactions energy: -120.319 where: short stacking energy: -61.525 Base-Backbone interact. energy: -0.185 local terms energy: -82.731041 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -127.910126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.910126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.910126 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -38.308 Base-Backbone interact. energy: 0.671 local terms energy: -76.082972 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -132.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.094433 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -29.808 Base-Backbone interact. energy: -0.661 local terms energy: -61.578626 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: 2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -381.384676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384676 (E_RNA) where: Base-Base interactions energy: -267.989 where: short stacking energy: -95.407 Base-Backbone interact. energy: -1.923 local terms energy: -111.472661 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -18.521 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -367.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.319388 (E_RNA) where: Base-Base interactions energy: -250.572 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.706 local terms energy: -116.041290 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -353.406317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406317 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -109.110 Base-Backbone interact. energy: -1.157 local terms energy: -111.207314 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -352.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.233575 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.288 local terms energy: -102.652724 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -269.612890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.612890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.612890 (E_RNA) where: Base-Base interactions energy: -168.552 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.420 local terms energy: -100.640501 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -313.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537167 (E_RNA) where: Base-Base interactions energy: -220.752 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.301 local terms energy: -92.484375 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -226.094573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.094573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.094573 (E_RNA) where: Base-Base interactions energy: -123.381 where: short stacking energy: -73.046 Base-Backbone interact. energy: -0.211 local terms energy: -102.503124 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -17.120 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -265.047195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.047195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.047195 (E_RNA) where: Base-Base interactions energy: -176.697 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.653 local terms energy: -87.697436 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -174.876887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876887 (E_RNA) where: Base-Base interactions energy: -94.767 where: short stacking energy: -59.753 Base-Backbone interact. energy: 0.351 local terms energy: -80.461032 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -145.733014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.733014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.733014 (E_RNA) where: Base-Base interactions energy: -76.086 where: short stacking energy: -41.000 Base-Backbone interact. energy: -0.082 local terms energy: -69.564107 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -376.889831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.889831 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.337 local terms energy: -106.973270 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -15.259 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -359.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.668575 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.537 local terms energy: -115.210612 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -342.382754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.382754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382754 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.249 local terms energy: -110.579924 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.701 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -356.480942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.480942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480942 (E_RNA) where: Base-Base interactions energy: -245.352 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.179 local terms energy: -110.950019 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -275.204179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.204179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.204179 (E_RNA) where: Base-Base interactions energy: -181.177 where: short stacking energy: -82.224 Base-Backbone interact. energy: 0.656 local terms energy: -94.682560 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -297.488481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.488481 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.176 local terms energy: -91.507561 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -20.009 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -255.344782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.344782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.344782 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.066 local terms energy: -91.190025 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -255.275679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.275679 (E_RNA) where: Base-Base interactions energy: -173.411 where: short stacking energy: -53.271 Base-Backbone interact. energy: 0.009 local terms energy: -81.873047 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -121.513687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.513687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.513687 (E_RNA) where: Base-Base interactions energy: -46.919 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.216 local terms energy: -74.379285 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -161.602318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.602318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.602318 (E_RNA) where: Base-Base interactions energy: -77.587 where: short stacking energy: -51.256 Base-Backbone interact. energy: -0.132 local terms energy: -83.882903 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -380.061989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061989 (E_RNA) where: Base-Base interactions energy: -259.041 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.848 local terms energy: -120.172782 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -353.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.559006 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -104.988 Base-Backbone interact. energy: -0.551 local terms energy: -114.154087 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.397 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -350.751032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751032 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -112.088 Base-Backbone interact. energy: -0.417 local terms energy: -113.907621 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -340.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.522140 (E_RNA) where: Base-Base interactions energy: -237.961 where: short stacking energy: -93.507 Base-Backbone interact. energy: -1.669 local terms energy: -100.892968 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -10.977 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -305.892104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.892104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.892104 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.201 local terms energy: -102.231500 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -264.857939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857939 (E_RNA) where: Base-Base interactions energy: -170.594 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.184 local terms energy: -94.079600 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -256.894596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.894596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.894596 (E_RNA) where: Base-Base interactions energy: -161.987 where: short stacking energy: -64.235 Base-Backbone interact. energy: -1.063 local terms energy: -93.844649 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -227.801167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.801167 (E_RNA) where: Base-Base interactions energy: -149.795 where: short stacking energy: -65.702 Base-Backbone interact. energy: 0.219 local terms energy: -78.224968 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -168.189058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.189058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.189058 (E_RNA) where: Base-Base interactions energy: -90.605 where: short stacking energy: -59.269 Base-Backbone interact. energy: -1.289 local terms energy: -76.294097 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -105.747697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.747697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.747697 (E_RNA) where: Base-Base interactions energy: -33.777 where: short stacking energy: -36.833 Base-Backbone interact. energy: 0.844 local terms energy: -72.814520 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -370.178223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.178223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.178223 (E_RNA) where: Base-Base interactions energy: -260.173 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.541 local terms energy: -109.463966 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -358.947923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.947923 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -111.848 Base-Backbone interact. energy: 0.046 local terms energy: -122.032323 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -335.249741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249741 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.240 local terms energy: -110.851961 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -332.538082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.538082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.538082 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.749 local terms energy: -105.298094 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -302.409398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.409398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.409398 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.410 local terms energy: -95.761674 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -271.093550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.093550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.093550 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.659 local terms energy: -96.025508 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -229.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.700376 (E_RNA) where: Base-Base interactions energy: -136.850 where: short stacking energy: -59.644 Base-Backbone interact. energy: 0.552 local terms energy: -93.402442 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -13.473 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -164.705680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.705680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.705680 (E_RNA) where: Base-Base interactions energy: -88.914 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.102 local terms energy: -75.690036 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -120.322698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.322698 (E_RNA) where: Base-Base interactions energy: -42.824 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.219 local terms energy: -77.279693 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -111.721798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.721798 (E_RNA) where: Base-Base interactions energy: -45.307 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.531 local terms energy: -65.884121 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: 2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -371.063910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.063910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.063910 (E_RNA) where: Base-Base interactions energy: -260.661 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.329 local terms energy: -110.073670 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -348.661666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.661666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.661666 (E_RNA) where: Base-Base interactions energy: -230.920 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.263 local terms energy: -117.477887 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -30.193 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -364.725467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.725467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.725467 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.568 local terms energy: -106.842680 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -337.286118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.286118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286118 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -99.169 Base-Backbone interact. energy: 1.878 local terms energy: -118.838799 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -312.910348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.910348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.910348 (E_RNA) where: Base-Base interactions energy: -204.285 where: short stacking energy: -101.372 Base-Backbone interact. energy: -0.093 local terms energy: -108.532450 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -278.980260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.980260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.980260 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.437 local terms energy: -102.125679 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -231.738484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738484 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.149 local terms energy: -92.791918 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -125.934870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934870 (E_RNA) where: Base-Base interactions energy: -41.889 where: short stacking energy: -39.448 Base-Backbone interact. energy: -0.494 local terms energy: -83.551344 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -115.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439576 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.194 local terms energy: -72.713696 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -166.606429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.606429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.606429 (E_RNA) where: Base-Base interactions energy: -83.447 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.100 local terms energy: -83.058847 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -10.097 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: 145 Temperature: 0.900000 Total energy: -381.069613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.069613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.069613 (E_RNA) where: Base-Base interactions energy: -263.025 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.993 local terms energy: -117.051379 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.122 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -369.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.499000 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -107.036 Base-Backbone interact. energy: -1.741 local terms energy: -113.065775 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -351.347220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347220 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.477 local terms energy: -112.818697 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.581 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -329.920550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.920550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.920550 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.036 local terms energy: -101.931355 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.328 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -321.743935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.743935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.743935 (E_RNA) where: Base-Base interactions energy: -225.167 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.243 local terms energy: -96.333396 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -275.991981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.991981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991981 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -88.471 Base-Backbone interact. energy: -1.070 local terms energy: -102.098525 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -12.067 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -238.926871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.926871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.926871 (E_RNA) where: Base-Base interactions energy: -138.001 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.414 local terms energy: -100.512167 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -128.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.324330 (E_RNA) where: Base-Base interactions energy: -58.431 where: short stacking energy: -48.787 Base-Backbone interact. energy: -0.115 local terms energy: -69.777935 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -1.389 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -116.866814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.866814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.866814 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.498 local terms energy: -73.835237 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -112.401866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.401866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.401866 (E_RNA) where: Base-Base interactions energy: -43.434 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.295 local terms energy: -68.672976 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -9.514 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -367.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606163 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.571 local terms energy: -109.169933 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -372.001204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.001204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.001204 (E_RNA) where: Base-Base interactions energy: -261.044 where: short stacking energy: -100.447 Base-Backbone interact. energy: 0.868 local terms energy: -111.824910 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -345.084296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.084296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.084296 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -108.798 Base-Backbone interact. energy: -1.242 local terms energy: -121.709000 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -305.747693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.747693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747693 (E_RNA) where: Base-Base interactions energy: -201.134 where: short stacking energy: -89.985 Base-Backbone interact. energy: 0.427 local terms energy: -105.040504 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -24.383 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -308.396323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.396323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.396323 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.039 local terms energy: -109.689170 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -260.784598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.784598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784598 (E_RNA) where: Base-Base interactions energy: -174.231 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.548 local terms energy: -86.005763 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -196.995415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.995415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.995415 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -61.253 Base-Backbone interact. energy: -0.228 local terms energy: -77.828156 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -9.651 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -120.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.812631 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.088 local terms energy: -80.140124 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -12.168 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.510219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.510219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.510219 (E_RNA) where: Base-Base interactions energy: -55.734 where: short stacking energy: -34.004 Base-Backbone interact. energy: -0.989 local terms energy: -58.786892 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -0.220 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -115.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.354145 (E_RNA) where: Base-Base interactions energy: -42.642 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.380 local terms energy: -72.331382 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -386.293701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293701 (E_RNA) where: Base-Base interactions energy: -271.600 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.399 local terms energy: -114.294611 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -18.307 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -375.515013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.515013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.515013 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.462 local terms energy: -105.592046 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.040 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: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -345.977154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.977154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.977154 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -110.989 Base-Backbone interact. energy: -1.630 local terms energy: -107.476932 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -316.619139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.619139 (E_RNA) where: Base-Base interactions energy: -210.308 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.246 local terms energy: -106.065161 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -25.273 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -326.396048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.396048 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -107.420 Base-Backbone interact. energy: -0.112 local terms energy: -118.426124 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -31.362 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -203.081603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.081603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.081603 (E_RNA) where: Base-Base interactions energy: -121.945 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.038 local terms energy: -81.098565 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -258.344995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.344995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.344995 (E_RNA) where: Base-Base interactions energy: -169.043 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.000 local terms energy: -89.301890 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -135.666144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.666144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.666144 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.126 local terms energy: -85.354315 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -104.968777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968777 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -16.784 Base-Backbone interact. energy: -0.434 local terms energy: -59.144776 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -120.273169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.273169 (E_RNA) where: Base-Base interactions energy: -46.770 where: short stacking energy: -46.664 Base-Backbone interact. energy: -0.076 local terms energy: -73.426419 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -4.232 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -376.678199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.678199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.678199 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.712 local terms energy: -108.001594 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -19.694 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -366.694653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694653 (E_RNA) where: Base-Base interactions energy: -258.086 where: short stacking energy: -94.819 Base-Backbone interact. energy: -0.467 local terms energy: -108.141119 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -13.120 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -329.461375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.461375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461375 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -91.996 Base-Backbone interact. energy: -0.364 local terms energy: -111.702480 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -342.883882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.883882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.883882 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -102.784 Base-Backbone interact. energy: -3.791 local terms energy: -122.982628 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -318.691423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.691423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691423 (E_RNA) where: Base-Base interactions energy: -212.289 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.390 local terms energy: -106.012757 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -227.766201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766201 (E_RNA) where: Base-Base interactions energy: -129.329 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.302 local terms energy: -98.135493 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -14.874 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -261.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.211689 (E_RNA) where: Base-Base interactions energy: -160.957 where: short stacking energy: -78.688 Base-Backbone interact. energy: -0.072 local terms energy: -100.182969 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -125.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.614436 (E_RNA) where: Base-Base interactions energy: -51.680 where: short stacking energy: -41.882 Base-Backbone interact. energy: -0.553 local terms energy: -73.380615 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -113.441333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.441333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.441333 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -46.426 Base-Backbone interact. energy: -0.110 local terms energy: -66.905199 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -10.536 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -110.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.762043 (E_RNA) where: Base-Base interactions energy: -28.499 where: short stacking energy: -25.888 Base-Backbone interact. energy: -0.155 local terms energy: -82.107595 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.940 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -383.422604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.422604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.422604 (E_RNA) where: Base-Base interactions energy: -273.496 where: short stacking energy: -103.159 Base-Backbone interact. energy: -0.881 local terms energy: -109.045615 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -366.728525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.728525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.728525 (E_RNA) where: Base-Base interactions energy: -255.847 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.187 local terms energy: -110.694923 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.933 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -352.405461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.405461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.405461 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.501 local terms energy: -108.701807 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -16.518 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -301.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.899277 (E_RNA) where: Base-Base interactions energy: -202.972 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.902 local terms energy: -98.024674 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 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: -222.661 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.491 local terms energy: -103.319589 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -272.574799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.574799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.574799 (E_RNA) where: Base-Base interactions energy: -168.053 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.574 local terms energy: -103.947445 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.968 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -214.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.877330 (E_RNA) where: Base-Base interactions energy: -126.894 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.150 local terms energy: -87.832997 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -131.637953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.637953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.637953 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -38.835 Base-Backbone interact. energy: 0.280 local terms energy: -78.712885 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -5.707 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: 149 Temperature: 1.300000 Total energy: -132.876592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.876592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.876592 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.276 local terms energy: -74.567461 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -117.957706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.957706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.957706 (E_RNA) where: Base-Base interactions energy: -48.283 where: short stacking energy: -23.942 Base-Backbone interact. energy: -0.253 local terms energy: -69.421633 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 4.586 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -371.332819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332819 (E_RNA) where: Base-Base interactions energy: -270.713 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.726 local terms energy: -99.893420 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -367.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.028006 (E_RNA) where: Base-Base interactions energy: -261.616 where: short stacking energy: -101.804 Base-Backbone interact. energy: -1.466 local terms energy: -103.945692 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.560 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -351.856517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856517 (E_RNA) where: Base-Base interactions energy: -232.126 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.032 local terms energy: -119.697930 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -314.618681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618681 (E_RNA) where: Base-Base interactions energy: -203.600 where: short stacking energy: -95.355 Base-Backbone interact. energy: -0.897 local terms energy: -110.121264 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -19.829 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -326.491562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.491562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.491562 (E_RNA) where: Base-Base interactions energy: -224.885 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.012 local terms energy: -101.594046 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -13.948 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -257.911204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.911204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.911204 (E_RNA) where: Base-Base interactions energy: -173.913 where: short stacking energy: -80.693 Base-Backbone interact. energy: 0.531 local terms energy: -84.528777 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -17.211 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -221.861023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.861023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.861023 (E_RNA) where: Base-Base interactions energy: -134.936 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.249 local terms energy: -86.675694 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -14.547 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -129.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.931058 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -36.531 Base-Backbone interact. energy: 0.026 local terms energy: -75.055280 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -128.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.066000 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.370 local terms energy: -74.172093 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -111.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.512376 (E_RNA) where: Base-Base interactions energy: -37.185 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.210 local terms energy: -74.118240 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -373.625804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.625804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625804 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.309 local terms energy: -111.773687 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -380.037525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.037525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037525 (E_RNA) where: Base-Base interactions energy: -269.407 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.275 local terms energy: -110.355710 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -353.081153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.081153 (E_RNA) where: Base-Base interactions energy: -236.904 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.004 local terms energy: -116.173457 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -323.168852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.168852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168852 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -93.625 Base-Backbone interact. energy: -1.613 local terms energy: -109.480140 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -309.654219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654219 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -90.675 Base-Backbone interact. energy: -0.300 local terms energy: -103.958840 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -274.929812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.929812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.929812 (E_RNA) where: Base-Base interactions energy: -177.584 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.136 local terms energy: -97.209652 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -217.437913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.437913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.437913 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.077 local terms energy: -74.448852 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -200.647799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.647799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.647799 (E_RNA) where: Base-Base interactions energy: -114.217 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.418 local terms energy: -86.012468 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.209 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -128.124009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.124009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.124009 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.048 local terms energy: -77.701942 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -113.917951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.917951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917951 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -36.920 Base-Backbone interact. energy: -0.291 local terms energy: -76.707358 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -385.966589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.966589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.966589 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.833 local terms energy: -116.465448 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -375.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800345 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.955 local terms energy: -111.754077 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -317.657015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.657015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.657015 (E_RNA) where: Base-Base interactions energy: -217.861 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.015 local terms energy: -99.781370 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -343.047922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.047922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047922 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.337 local terms energy: -115.622647 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -27.995 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -309.969956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.969956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.969956 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -88.850 Base-Backbone interact. energy: 0.619 local terms energy: -103.683125 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -264.774952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.774952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.774952 (E_RNA) where: Base-Base interactions energy: -171.843 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.126 local terms energy: -92.806033 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -18.185 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -249.900283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.900283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.900283 (E_RNA) where: Base-Base interactions energy: -163.046 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.526 local terms energy: -86.328130 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -202.691880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.691880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.691880 (E_RNA) where: Base-Base interactions energy: -116.098 where: short stacking energy: -53.803 Base-Backbone interact. energy: -0.359 local terms energy: -86.234661 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -126.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.734695 (E_RNA) where: Base-Base interactions energy: -52.892 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.284 local terms energy: -73.558725 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -118.072585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.072585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.072585 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -38.057 Base-Backbone interact. energy: 2.534 local terms energy: -70.419723 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -1.193 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -375.243229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243229 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.284 local terms energy: -111.246046 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -25.339 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -372.803956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.803956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.803956 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -104.781 Base-Backbone interact. energy: -1.279 local terms energy: -112.011983 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -302.829095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.829095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.829095 (E_RNA) where: Base-Base interactions energy: -195.775 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.152 local terms energy: -106.902224 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.566 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -344.425468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.425468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.425468 (E_RNA) where: Base-Base interactions energy: -232.717 where: short stacking energy: -113.643 Base-Backbone interact. energy: 0.324 local terms energy: -112.032910 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -293.238533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.238533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.238533 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -78.679 Base-Backbone interact. energy: -0.565 local terms energy: -96.002543 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -267.755822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755822 (E_RNA) where: Base-Base interactions energy: -170.631 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.613 local terms energy: -96.511718 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -17.243 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -260.802757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.802757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.802757 (E_RNA) where: Base-Base interactions energy: -163.514 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.494 local terms energy: -96.794103 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -117.554716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.554716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.554716 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.598 local terms energy: -62.306171 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -192.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.660879 (E_RNA) where: Base-Base interactions energy: -127.587 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.169 local terms energy: -64.904477 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -125.615339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.615339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.615339 (E_RNA) where: Base-Base interactions energy: -46.029 where: short stacking energy: -35.889 Base-Backbone interact. energy: -1.509 local terms energy: -78.076997 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -362.998274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.998274 (E_RNA) where: Base-Base interactions energy: -250.193 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.931 local terms energy: -111.874649 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -366.523972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.523972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523972 (E_RNA) where: Base-Base interactions energy: -264.472 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.419 local terms energy: -101.633420 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -349.624868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.624868 (E_RNA) where: Base-Base interactions energy: -231.465 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.225 local terms energy: -117.933981 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -297.260511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.260511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260511 (E_RNA) where: Base-Base interactions energy: -194.829 where: short stacking energy: -94.245 Base-Backbone interact. energy: 0.336 local terms energy: -102.767352 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -8.485 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -315.282688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.282688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.282688 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.767 local terms energy: -103.776325 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -9.211 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -292.240313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240313 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.554 local terms energy: -90.343958 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -271.810357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.810357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.810357 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.285 local terms energy: -83.801347 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.722 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -141.158100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.158100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.158100 (E_RNA) where: Base-Base interactions energy: -71.186 where: short stacking energy: -54.760 Base-Backbone interact. energy: -0.086 local terms energy: -69.886316 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -202.887033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.887033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.887033 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -68.660 Base-Backbone interact. energy: 0.342 local terms energy: -75.713338 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -156.579915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.579915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.579915 (E_RNA) where: Base-Base interactions energy: -90.120 where: short stacking energy: -58.491 Base-Backbone interact. energy: 2.101 local terms energy: -68.561550 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -371.816317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.816317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.816317 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.973 local terms energy: -109.258850 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -348.777678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.777678 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.649 local terms energy: -117.907518 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -361.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.326134 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -92.626 Base-Backbone interact. energy: -1.619 local terms energy: -106.558717 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.564 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -295.129103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.129103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.129103 (E_RNA) where: Base-Base interactions energy: -192.555 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.722 local terms energy: -101.851951 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -289.778356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.778356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.778356 (E_RNA) where: Base-Base interactions energy: -196.140 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.210 local terms energy: -93.429046 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -290.302858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.302858 (E_RNA) where: Base-Base interactions energy: -200.838 where: short stacking energy: -80.611 Base-Backbone interact. energy: -1.341 local terms energy: -88.124034 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -15.103 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -279.690849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.690849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.690849 (E_RNA) where: Base-Base interactions energy: -175.090 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.546 local terms energy: -104.055648 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.277 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -222.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.255943 (E_RNA) where: Base-Base interactions energy: -136.923 where: short stacking energy: -55.829 Base-Backbone interact. energy: 0.811 local terms energy: -86.143788 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -115.196340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.196340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.196340 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -41.700 Base-Backbone interact. energy: -0.281 local terms energy: -72.240964 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -4.787 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -121.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.074420 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.925 local terms energy: -75.070162 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -359.571372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.571372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.571372 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.864 local terms energy: -115.344409 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -362.416586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.416586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.416586 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -93.715 Base-Backbone interact. energy: -0.403 local terms energy: -112.645297 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -365.743358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.743358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743358 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -85.964 Base-Backbone interact. energy: -1.276 local terms energy: -107.881864 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -278.397744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.397744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.397744 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -86.730 Base-Backbone interact. energy: 1.018 local terms energy: -96.199989 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -315.018429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.018429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.018429 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -91.773 Base-Backbone interact. energy: -0.435 local terms energy: -102.709876 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -291.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.012238 (E_RNA) where: Base-Base interactions energy: -199.439 where: short stacking energy: -88.911 Base-Backbone interact. energy: 0.324 local terms energy: -91.896966 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -279.006526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.006526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.006526 (E_RNA) where: Base-Base interactions energy: -175.316 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.285 local terms energy: -103.405850 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.660 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -214.175442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.175442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.175442 (E_RNA) where: Base-Base interactions energy: -130.889 where: short stacking energy: -49.731 Base-Backbone interact. energy: 0.431 local terms energy: -83.717708 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -13.903 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: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -111.662048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.662048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.662048 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.167 local terms energy: -71.500999 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -110.979168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.979168 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -39.034 Base-Backbone interact. energy: -0.343 local terms energy: -66.819869 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -0.846 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -365.880333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.880333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.880333 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.123 local terms energy: -123.506515 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -363.738060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.738060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.738060 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.589 local terms energy: -101.581217 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -353.016621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.016621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.016621 (E_RNA) where: Base-Base interactions energy: -250.437 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.618 local terms energy: -101.961616 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -333.701095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.701095 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.251 local terms energy: -107.915169 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -291.157187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.157187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.157187 (E_RNA) where: Base-Base interactions energy: -193.186 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.672 local terms energy: -97.299664 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -13.485 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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -282.567948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.567948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.567948 (E_RNA) where: Base-Base interactions energy: -180.761 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.223 local terms energy: -101.584512 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -269.392966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.392966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.392966 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.840 local terms energy: -94.756150 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -16.540 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -221.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281058 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -60.524 Base-Backbone interact. energy: 0.621 local terms energy: -74.832337 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -8.158 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -117.781772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.781772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.781772 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -43.363 Base-Backbone interact. energy: 0.032 local terms energy: -74.450562 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -132.358236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.358236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.358236 (E_RNA) where: Base-Base interactions energy: -53.777 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.143 local terms energy: -78.438129 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -373.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.767882 (E_RNA) where: Base-Base interactions energy: -249.703 where: short stacking energy: -122.200 Base-Backbone interact. energy: -1.219 local terms energy: -122.845146 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -34.483 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -361.304962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304962 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -92.329 Base-Backbone interact. energy: 0.595 local terms energy: -110.861242 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.744 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: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -361.587429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.587429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.587429 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -85.521 Base-Backbone interact. energy: 0.178 local terms energy: -113.594621 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -20.262 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -337.697544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.697544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.697544 (E_RNA) where: Base-Base interactions energy: -232.160 where: short stacking energy: -102.880 Base-Backbone interact. energy: -2.248 local terms energy: -103.288997 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -267.474953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.474953 (E_RNA) where: Base-Base interactions energy: -175.432 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.252 local terms energy: -91.790838 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -272.358224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.358224 (E_RNA) where: Base-Base interactions energy: -177.914 where: short stacking energy: -86.358 Base-Backbone interact. energy: 0.662 local terms energy: -95.106587 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.893 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -240.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.466313 (E_RNA) where: Base-Base interactions energy: -148.072 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.154 local terms energy: -92.240633 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.543 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -242.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778804 (E_RNA) where: Base-Base interactions energy: -158.848 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.186 local terms energy: -83.744469 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.871 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: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -135.749098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.749098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.749098 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -49.571 Base-Backbone interact. energy: -0.337 local terms energy: -64.150183 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -102.941899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.941899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.941899 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.226 local terms energy: -65.327241 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -3.256 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -371.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.548863 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.068 local terms energy: -117.690736 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -380.228090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.228090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228090 (E_RNA) where: Base-Base interactions energy: -265.794 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.522 local terms energy: -113.912372 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -24.168 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -361.776457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.776457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.776457 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.268 local terms energy: -105.540856 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -325.484099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.484099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.484099 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.089 local terms energy: -105.015321 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.595 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -287.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500925 (E_RNA) where: Base-Base interactions energy: -179.301 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.670 local terms energy: -107.529649 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -18.201 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -261.176844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.176844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.176844 (E_RNA) where: Base-Base interactions energy: -170.889 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.240 local terms energy: -90.047762 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -241.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.077740 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.980 local terms energy: -93.577545 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -12.999 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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -257.689741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.689741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.689741 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -75.201 Base-Backbone interact. energy: -0.016 local terms energy: -82.715695 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.677705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677705 (E_RNA) where: Base-Base interactions energy: -41.245 where: short stacking energy: -36.505 Base-Backbone interact. energy: -0.217 local terms energy: -72.216007 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -118.303986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.303986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.303986 (E_RNA) where: Base-Base interactions energy: -42.179 where: short stacking energy: -41.066 Base-Backbone interact. energy: 2.064 local terms energy: -78.189279 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -8.266 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -375.919485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.919485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.919485 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -100.413 Base-Backbone interact. energy: -0.603 local terms energy: -118.621549 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -360.680799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680799 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.041 local terms energy: -123.488211 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -355.818600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.818600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818600 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -103.437 Base-Backbone interact. energy: -2.515 local terms energy: -105.745025 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -334.609910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.609910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609910 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.958 local terms energy: -116.421667 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -270.666857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.666857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.666857 (E_RNA) where: Base-Base interactions energy: -167.044 where: short stacking energy: -84.530 Base-Backbone interact. energy: -0.467 local terms energy: -103.155381 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.855 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: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -271.224280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.224280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.224280 (E_RNA) where: Base-Base interactions energy: -171.834 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.043 local terms energy: -99.346483 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -253.797026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.797026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.797026 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.160 local terms energy: -83.353251 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -211.059195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.059195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.059195 (E_RNA) where: Base-Base interactions energy: -133.111 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.460 local terms energy: -77.488354 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -119.080106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080106 (E_RNA) where: Base-Base interactions energy: -39.984 where: short stacking energy: -27.170 Base-Backbone interact. energy: -1.026 local terms energy: -78.070711 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.890 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -130.816303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.816303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.816303 (E_RNA) where: Base-Base interactions energy: -71.259 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.357 local terms energy: -59.200147 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -381.767725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.767725 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.567 local terms energy: -121.953607 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -362.038770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038770 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.426 local terms energy: -102.881105 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.335 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -354.438541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.438541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.438541 (E_RNA) where: Base-Base interactions energy: -237.780 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.182 local terms energy: -116.476865 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.981 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: 161 Temperature: 1.050000 Total energy: -324.114818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.114818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.114818 (E_RNA) where: Base-Base interactions energy: -217.756 where: short stacking energy: -99.620 Base-Backbone interact. energy: -0.732 local terms energy: -105.627269 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -276.452392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.452392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452392 (E_RNA) where: Base-Base interactions energy: -172.085 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.158 local terms energy: -104.210039 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -294.337364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.337364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337364 (E_RNA) where: Base-Base interactions energy: -208.536 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.245 local terms energy: -85.556096 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -269.418061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.418061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.418061 (E_RNA) where: Base-Base interactions energy: -171.135 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.349 local terms energy: -97.933617 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -205.595942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.595942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.595942 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.176 local terms energy: -80.879986 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -120.505357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.505357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.505357 (E_RNA) where: Base-Base interactions energy: -45.292 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.227 local terms energy: -74.986365 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -1.590 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -127.957432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.957432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.957432 (E_RNA) where: Base-Base interactions energy: -56.525 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.219 local terms energy: -71.213026 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -376.230641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230641 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.725 local terms energy: -117.371421 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.426 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -361.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.210013 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.305 local terms energy: -100.173654 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -23.794 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -351.844785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.844785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.844785 (E_RNA) where: Base-Base interactions energy: -224.030 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.600 local terms energy: -127.214502 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -331.138428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.138428 (E_RNA) where: Base-Base interactions energy: -225.200 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.095 local terms energy: -105.842976 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -280.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.510687 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.222 local terms energy: -99.096231 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -264.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208090 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -85.562 Base-Backbone interact. energy: -0.043 local terms energy: -92.967128 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -273.982189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.982189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.982189 (E_RNA) where: Base-Base interactions energy: -203.676 where: short stacking energy: -96.303 Base-Backbone interact. energy: 0.196 local terms energy: -70.503088 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -185.546972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.546972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.546972 (E_RNA) where: Base-Base interactions energy: -104.499 where: short stacking energy: -56.471 Base-Backbone interact. energy: 0.350 local terms energy: -81.398626 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -10.374 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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -138.447994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.447994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.447994 (E_RNA) where: Base-Base interactions energy: -56.202 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.496 local terms energy: -81.749496 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -114.829734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.829734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.829734 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -33.930 Base-Backbone interact. energy: -1.136 local terms energy: -63.120714 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -373.083825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083825 (E_RNA) where: Base-Base interactions energy: -265.543 where: short stacking energy: -100.341 Base-Backbone interact. energy: -0.281 local terms energy: -107.259189 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -373.258895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.258895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.258895 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.353 local terms energy: -110.770728 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.366 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -346.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.585558 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.510 local terms energy: -108.921427 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -34.770 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -322.924802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.924802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.924802 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.745 local terms energy: -110.048935 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -280.248298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.248298 (E_RNA) where: Base-Base interactions energy: -178.973 where: short stacking energy: -85.935 Base-Backbone interact. energy: 0.753 local terms energy: -102.028506 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -285.808200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.808200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.808200 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.235 local terms energy: -92.384902 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -266.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.835504 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.036 local terms energy: -102.184382 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -19.739 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -182.191331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.191331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.191331 (E_RNA) where: Base-Base interactions energy: -103.129 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.409 local terms energy: -78.653498 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -12.275 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -123.817656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.817656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.817656 (E_RNA) where: Base-Base interactions energy: -51.155 where: short stacking energy: -32.795 Base-Backbone interact. energy: -0.539 local terms energy: -72.124137 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -117.839836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.839836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.839836 (E_RNA) where: Base-Base interactions energy: -52.386 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.257 local terms energy: -65.196430 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -371.406800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.406800 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.335 local terms energy: -114.066230 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -15.623 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -364.521607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.521607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.521607 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -97.484 Base-Backbone interact. energy: -1.233 local terms energy: -99.572156 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -359.489971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.489971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.489971 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.014 local terms energy: -116.979015 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -37.239 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -319.824270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.824270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.824270 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -96.030 Base-Backbone interact. energy: 0.965 local terms energy: -101.885113 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -273.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261924 (E_RNA) where: Base-Base interactions energy: -180.588 where: short stacking energy: -75.268 Base-Backbone interact. energy: -0.816 local terms energy: -91.858019 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -17.173 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -265.233229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.233229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.233229 (E_RNA) where: Base-Base interactions energy: -163.841 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.005 local terms energy: -101.387676 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -268.543707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.543707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.543707 (E_RNA) where: Base-Base interactions energy: -183.822 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.709 local terms energy: -84.012282 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -225.158415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.158415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.158415 (E_RNA) where: Base-Base interactions energy: -129.994 where: short stacking energy: -78.209 Base-Backbone interact. energy: 0.337 local terms energy: -95.501174 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -17.600 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -115.376099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.376099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.376099 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.208 local terms energy: -61.073121 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -3.534 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.075569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075569 (E_RNA) where: Base-Base interactions energy: -28.987 where: short stacking energy: -23.316 Base-Backbone interact. energy: -0.546 local terms energy: -74.541722 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -376.361901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361901 (E_RNA) where: Base-Base interactions energy: -263.596 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.377 local terms energy: -112.388391 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -372.711370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.711370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.711370 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -105.587 Base-Backbone interact. energy: -1.461 local terms energy: -110.883413 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -23.031 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -363.172864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.172864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.172864 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.592 local terms energy: -128.840078 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.663 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -321.719655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.719655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.719655 (E_RNA) where: Base-Base interactions energy: -215.579 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.118 local terms energy: -106.021977 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -318.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.069864 (E_RNA) where: Base-Base interactions energy: -214.903 where: short stacking energy: -96.622 Base-Backbone interact. energy: -0.038 local terms energy: -103.128632 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.614 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -273.870921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.870921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870921 (E_RNA) where: Base-Base interactions energy: -175.935 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.009 local terms energy: -97.927437 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -20.443 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -268.615696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.615696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615696 (E_RNA) where: Base-Base interactions energy: -167.272 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.139 local terms energy: -101.204601 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -19.228 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -206.529605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.529605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.529605 (E_RNA) where: Base-Base interactions energy: -120.448 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.198 local terms energy: -85.883653 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -132.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.249901 (E_RNA) where: Base-Base interactions energy: -56.340 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.256 local terms energy: -75.654264 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -3.480 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -115.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.888457 (E_RNA) where: Base-Base interactions energy: -35.717 where: short stacking energy: -33.311 Base-Backbone interact. energy: 0.208 local terms energy: -80.379619 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.505 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -374.823247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.823247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.823247 (E_RNA) where: Base-Base interactions energy: -261.788 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.985 local terms energy: -112.050329 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -361.492111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.492111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.492111 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.358 local terms energy: -107.770680 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.478 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -344.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.797446 (E_RNA) where: Base-Base interactions energy: -228.590 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.128 local terms energy: -116.079606 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -310.564538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.564538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.564538 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -93.136 Base-Backbone interact. energy: -0.031 local terms energy: -106.631630 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -314.583462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.583462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.583462 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.048 local terms energy: -104.504839 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -7.902 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -283.893597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.893597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893597 (E_RNA) where: Base-Base interactions energy: -185.904 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.045 local terms energy: -97.944012 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -19.817 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -249.914894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.914894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.914894 (E_RNA) where: Base-Base interactions energy: -165.920 where: short stacking energy: -78.224 Base-Backbone interact. energy: -0.131 local terms energy: -83.863061 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -189.219736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.219736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.219736 (E_RNA) where: Base-Base interactions energy: -103.682 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.177 local terms energy: -85.360671 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -116.833989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.833989 (E_RNA) where: Base-Base interactions energy: -59.195 where: short stacking energy: -45.024 Base-Backbone interact. energy: 0.865 local terms energy: -58.503624 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -8.476 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -134.270702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.270702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270702 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.371 local terms energy: -76.305242 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -376.800855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800855 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -101.466 Base-Backbone interact. energy: 1.091 local terms energy: -120.242546 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -32.537 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -361.463780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463780 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.928 local terms energy: -106.529487 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.795 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -356.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.664963 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.057 local terms energy: -118.517804 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -312.958407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.958407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.958407 (E_RNA) where: Base-Base interactions energy: -201.828 where: short stacking energy: -102.475 Base-Backbone interact. energy: -1.509 local terms energy: -109.621077 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -309.886778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886778 (E_RNA) where: Base-Base interactions energy: -202.957 where: short stacking energy: -89.548 Base-Backbone interact. energy: 0.808 local terms energy: -107.736819 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.101 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: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -278.583884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.583884 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.037 local terms energy: -90.142185 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -264.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.292650 (E_RNA) where: Base-Base interactions energy: -169.962 where: short stacking energy: -75.239 Base-Backbone interact. energy: -1.259 local terms energy: -93.071853 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -177.132255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.132255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132255 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -48.699 Base-Backbone interact. energy: -0.084 local terms energy: -80.569295 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -3.559 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -118.354077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354077 (E_RNA) where: Base-Base interactions energy: -44.563 where: short stacking energy: -44.090 Base-Backbone interact. energy: -0.089 local terms energy: -73.702395 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -144.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.690846 (E_RNA) where: Base-Base interactions energy: -73.031 where: short stacking energy: -38.448 Base-Backbone interact. energy: -1.138 local terms energy: -70.522233 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -374.126967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.126967 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.909 local terms energy: -114.120134 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -364.985377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985377 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.705 local terms energy: -111.926988 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -338.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235274 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.482 local terms energy: -112.520826 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -29.200 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -328.724735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.724735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.724735 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.449 local terms energy: -103.207821 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -320.185317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.185317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.185317 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.013 local terms energy: -110.273209 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -285.852306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.852306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.852306 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -90.232 Base-Backbone interact. energy: -0.384 local terms energy: -85.513071 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -22.963 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -262.797888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.797888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.797888 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -78.553 Base-Backbone interact. energy: 0.092 local terms energy: -84.395471 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -197.931934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.931934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.931934 (E_RNA) where: Base-Base interactions energy: -119.859 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.434 local terms energy: -77.638842 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -8.886 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -153.074650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074650 (E_RNA) where: Base-Base interactions energy: -75.792 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.313 local terms energy: -76.969673 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -14.157 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -122.354769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.354769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.354769 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.129 local terms energy: -63.491120 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -369.796202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796202 (E_RNA) where: Base-Base interactions energy: -258.121 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.528 local terms energy: -111.147323 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.253 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -366.635450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.635450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635450 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.282 local terms energy: -113.891918 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -341.930446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.930446 (E_RNA) where: Base-Base interactions energy: -228.521 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.041 local terms energy: -113.367670 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.145 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -330.222834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.222834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.222834 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.567 local terms energy: -103.177513 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -329.470579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.470579 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.694 local terms energy: -99.158545 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -291.704419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.704419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.704419 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -84.539 Base-Backbone interact. energy: -1.430 local terms energy: -91.678028 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -265.083468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.083468 (E_RNA) where: Base-Base interactions energy: -163.954 where: short stacking energy: -74.900 Base-Backbone interact. energy: 1.784 local terms energy: -102.913469 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -212.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402423 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.262 local terms energy: -92.727117 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -12.715 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -158.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.926869 (E_RNA) where: Base-Base interactions energy: -88.383 where: short stacking energy: -51.820 Base-Backbone interact. energy: 0.887 local terms energy: -71.431263 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.974 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: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -108.842792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.842792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.842792 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.186 local terms energy: -66.230887 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: 0.930 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -372.423167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.423167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423167 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.287 local terms energy: -114.812881 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -372.328247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.328247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328247 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.526 local terms energy: -112.852535 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -338.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.556643 (E_RNA) where: Base-Base interactions energy: -228.847 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.212 local terms energy: -109.498324 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -18.537 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -322.738573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.738573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.738573 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.422 local terms energy: -103.721573 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.800 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -293.197601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.197601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.197601 (E_RNA) where: Base-Base interactions energy: -181.446 where: short stacking energy: -97.557 Base-Backbone interact. energy: -1.118 local terms energy: -110.632914 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.143 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -286.279437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.279437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.279437 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.859 local terms energy: -95.484067 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -275.448493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.448493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.448493 (E_RNA) where: Base-Base interactions energy: -178.868 where: short stacking energy: -90.664 Base-Backbone interact. energy: 1.778 local terms energy: -98.358673 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -227.614585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.614585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.614585 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -65.136 Base-Backbone interact. energy: 0.705 local terms energy: -88.319338 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -147.957307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.957307 (E_RNA) where: Base-Base interactions energy: -75.549 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.796 local terms energy: -71.612222 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -195.226124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226124 (E_RNA) where: Base-Base interactions energy: -117.396 where: short stacking energy: -51.120 Base-Backbone interact. energy: 1.218 local terms energy: -79.048881 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -363.329326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.329326 (E_RNA) where: Base-Base interactions energy: -250.147 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.342 local terms energy: -112.839996 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -372.234813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.234813 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.803 local terms energy: -114.335385 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -341.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.630313 (E_RNA) where: Base-Base interactions energy: -225.649 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.143 local terms energy: -115.838341 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.091 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -297.761512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.761512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761512 (E_RNA) where: Base-Base interactions energy: -193.816 where: short stacking energy: -88.717 Base-Backbone interact. energy: 1.415 local terms energy: -105.359999 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -293.695825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.695825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695825 (E_RNA) where: Base-Base interactions energy: -184.953 where: short stacking energy: -89.970 Base-Backbone interact. energy: 1.911 local terms energy: -110.653676 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.623 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: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -303.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.671187 (E_RNA) where: Base-Base interactions energy: -205.778 where: short stacking energy: -95.642 Base-Backbone interact. energy: -1.468 local terms energy: -96.424573 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -269.466248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.466248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.466248 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.916 local terms energy: -92.580405 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -13.916 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -191.111430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.111430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.111430 (E_RNA) where: Base-Base interactions energy: -106.110 where: short stacking energy: -52.686 Base-Backbone interact. energy: -1.382 local terms energy: -83.619203 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -182.924238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.924238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.924238 (E_RNA) where: Base-Base interactions energy: -101.811 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.136 local terms energy: -80.978054 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -165.829693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.829693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.829693 (E_RNA) where: Base-Base interactions energy: -92.482 where: short stacking energy: -51.203 Base-Backbone interact. energy: 0.224 local terms energy: -73.572068 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -378.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296239 (E_RNA) where: Base-Base interactions energy: -259.810 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.605 local terms energy: -117.881046 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -14.193 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -361.490312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.490312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.490312 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.274 local terms energy: -106.407467 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -329.638614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.638614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638614 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -91.250 Base-Backbone interact. energy: -0.721 local terms energy: -109.135733 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -23.475 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -312.201277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.201277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.201277 (E_RNA) where: Base-Base interactions energy: -210.649 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.123 local terms energy: -101.429195 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.259 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -297.192231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.192231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.192231 (E_RNA) where: Base-Base interactions energy: -186.367 where: short stacking energy: -99.797 Base-Backbone interact. energy: -1.235 local terms energy: -109.589988 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -279.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.172154 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -84.452 Base-Backbone interact. energy: -0.415 local terms energy: -90.748802 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -20.602 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -261.226575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.226575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.226575 (E_RNA) where: Base-Base interactions energy: -172.899 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.670 local terms energy: -87.657231 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -191.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.366766 (E_RNA) where: Base-Base interactions energy: -112.677 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.214 local terms energy: -78.475240 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -166.430459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.430459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.430459 (E_RNA) where: Base-Base interactions energy: -85.145 where: short stacking energy: -55.774 Base-Backbone interact. energy: -0.328 local terms energy: -80.957128 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -173.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.601897 (E_RNA) where: Base-Base interactions energy: -97.818 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.334 local terms energy: -75.449455 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -375.555182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.555182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.555182 (E_RNA) where: Base-Base interactions energy: -259.157 where: short stacking energy: -98.533 Base-Backbone interact. energy: -1.078 local terms energy: -115.319652 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -360.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.944054 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.427 local terms energy: -105.518114 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -336.931612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.931612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.931612 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.097 local terms energy: -109.472045 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -19.254 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -322.423545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.423545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.423545 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -102.810 Base-Backbone interact. energy: -1.937 local terms energy: -116.118739 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -314.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.925008 (E_RNA) where: Base-Base interactions energy: -211.635 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.749 local terms energy: -102.541163 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -276.159182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.159182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.159182 (E_RNA) where: Base-Base interactions energy: -173.478 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.325 local terms energy: -102.357076 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -19.493 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -276.634568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.634568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.634568 (E_RNA) where: Base-Base interactions energy: -194.775 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.799 local terms energy: -81.060537 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -172.112463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.112463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.112463 (E_RNA) where: Base-Base interactions energy: -98.791 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.265 local terms energy: -73.056800 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -5.645 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: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -188.042542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.042542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.042542 (E_RNA) where: Base-Base interactions energy: -107.202 where: short stacking energy: -47.053 Base-Backbone interact. energy: 0.131 local terms energy: -80.971088 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -10.439 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -199.518242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.518242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.518242 (E_RNA) where: Base-Base interactions energy: -124.512 where: short stacking energy: -56.017 Base-Backbone interact. energy: 0.955 local terms energy: -75.961956 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -372.385231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.385231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385231 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.447 local terms energy: -101.393262 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -364.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.419058 (E_RNA) where: Base-Base interactions energy: -250.577 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.328 local terms energy: -113.513772 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -350.479800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.479800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.479800 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -103.892 Base-Backbone interact. energy: -0.185 local terms energy: -110.470325 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -329.300393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300393 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.030 local terms energy: -118.489387 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -37.367 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -311.883877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.883877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.883877 (E_RNA) where: Base-Base interactions energy: -211.211 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.124 local terms energy: -100.548601 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -269.905608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.905608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.905608 (E_RNA) where: Base-Base interactions energy: -184.207 where: short stacking energy: -70.057 Base-Backbone interact. energy: -1.022 local terms energy: -84.676426 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -7.511 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -281.340456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.340456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.340456 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.230 local terms energy: -110.169856 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -175.488788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.488788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.488788 (E_RNA) where: Base-Base interactions energy: -107.684 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.360 local terms energy: -67.444514 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -198.273436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.273436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.273436 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -56.178 Base-Backbone interact. energy: 0.522 local terms energy: -72.519892 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -170.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.665545 (E_RNA) where: Base-Base interactions energy: -90.854 where: short stacking energy: -54.352 Base-Backbone interact. energy: -0.219 local terms energy: -79.592699 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -364.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.444677 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -100.102 Base-Backbone interact. energy: -0.422 local terms energy: -105.018051 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -14.155 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -363.466874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.466874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.466874 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.316 local terms energy: -103.020569 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -332.563029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.563029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.563029 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -102.582 Base-Backbone interact. energy: -0.117 local terms energy: -101.717501 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -328.153770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.153770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.153770 (E_RNA) where: Base-Base interactions energy: -218.541 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.032 local terms energy: -109.580433 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -316.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.354481 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -93.964 Base-Backbone interact. energy: 0.399 local terms energy: -114.093120 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -13.857 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -296.438206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.438206 (E_RNA) where: Base-Base interactions energy: -196.644 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.162 local terms energy: -99.632004 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -246.119818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.119818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.119818 (E_RNA) where: Base-Base interactions energy: -160.378 where: short stacking energy: -74.149 Base-Backbone interact. energy: 0.123 local terms energy: -85.864930 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -188.228811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.228811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.228811 (E_RNA) where: Base-Base interactions energy: -111.560 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.158 local terms energy: -76.510585 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -8.399 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -162.775454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.775454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.775454 (E_RNA) where: Base-Base interactions energy: -86.413 where: short stacking energy: -48.547 Base-Backbone interact. energy: -0.870 local terms energy: -75.492851 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -2.279 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: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -178.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.651225 (E_RNA) where: Base-Base interactions energy: -101.841 where: short stacking energy: -47.891 Base-Backbone interact. energy: 0.552 local terms energy: -77.362244 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -360.762933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.762933 (E_RNA) where: Base-Base interactions energy: -246.596 where: short stacking energy: -97.247 Base-Backbone interact. energy: 1.184 local terms energy: -115.350793 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.867 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -369.607977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607977 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.434 local terms energy: -117.315206 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.261 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -333.103864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.103864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.103864 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -100.594 Base-Backbone interact. energy: -1.283 local terms energy: -109.330570 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -326.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596160 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.463 local terms energy: -105.182100 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -294.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.816395 (E_RNA) where: Base-Base interactions energy: -177.614 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.123 local terms energy: -117.079914 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -294.319300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.319300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.319300 (E_RNA) where: Base-Base interactions energy: -187.386 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.685 local terms energy: -106.249083 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -223.864883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.864883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.864883 (E_RNA) where: Base-Base interactions energy: -124.647 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.147 local terms energy: -99.070767 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.297 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: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -242.888782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.888782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888782 (E_RNA) where: Base-Base interactions energy: -160.845 where: short stacking energy: -65.544 Base-Backbone interact. energy: 0.471 local terms energy: -82.514858 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -199.079357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.079357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.079357 (E_RNA) where: Base-Base interactions energy: -127.071 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.629 local terms energy: -71.379116 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -14.693 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -149.226647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.226647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.226647 (E_RNA) where: Base-Base interactions energy: -78.461 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.551 local terms energy: -70.214750 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -360.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.709773 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.397 local terms energy: -115.323313 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -29.616 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -355.930146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.930146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.930146 (E_RNA) where: Base-Base interactions energy: -242.585 where: short stacking energy: -114.999 Base-Backbone interact. energy: 0.117 local terms energy: -113.462698 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -321.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.167750 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.029 local terms energy: -104.254092 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -320.498376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.498376 (E_RNA) where: Base-Base interactions energy: -219.184 where: short stacking energy: -95.041 Base-Backbone interact. energy: -0.221 local terms energy: -101.093686 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -279.730295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.730295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.730295 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.645 local terms energy: -100.169317 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -234.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997294 (E_RNA) where: Base-Base interactions energy: -128.096 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.038 local terms energy: -106.863054 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -24.437 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -286.525531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.525531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525531 (E_RNA) where: Base-Base interactions energy: -194.146 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.504 local terms energy: -91.875106 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -15.524 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -187.860318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.860318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.860318 (E_RNA) where: Base-Base interactions energy: -108.285 where: short stacking energy: -57.522 Base-Backbone interact. energy: -1.047 local terms energy: -78.528485 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -229.060779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.060779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.060779 (E_RNA) where: Base-Base interactions energy: -147.957 where: short stacking energy: -68.818 Base-Backbone interact. energy: 0.017 local terms energy: -81.120220 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -107.348473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.348473 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.500 local terms energy: -64.144375 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -4.775 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -376.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.930608 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -101.189 Base-Backbone interact. energy: -1.413 local terms energy: -119.222782 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -346.869041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.869041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869041 (E_RNA) where: Base-Base interactions energy: -230.310 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.186 local terms energy: -116.373016 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -331.814200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.814200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.814200 (E_RNA) where: Base-Base interactions energy: -224.831 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.123 local terms energy: -106.859982 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -326.923936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.923936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.923936 (E_RNA) where: Base-Base interactions energy: -218.149 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.657 local terms energy: -108.117904 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -311.725839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.725839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725839 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.658 local terms energy: -111.490401 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.700 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -232.002027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002027 (E_RNA) where: Base-Base interactions energy: -141.426 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.086 local terms energy: -90.490853 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -295.733318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.733318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733318 (E_RNA) where: Base-Base interactions energy: -193.321 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.750 local terms energy: -101.662036 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -215.666723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.666723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.666723 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.220 local terms energy: -73.918757 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -197.693220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693220 (E_RNA) where: Base-Base interactions energy: -124.031 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.433 local terms energy: -73.229387 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -5.973 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -99.861830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861830 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -30.109 Base-Backbone interact. energy: 0.736 local terms energy: -59.164121 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.649 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -369.898394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.898394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.898394 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -101.928 Base-Backbone interact. energy: -0.036 local terms energy: -117.207512 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -345.167905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.167905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.167905 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.096 local terms energy: -111.043941 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -354.599217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.599217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.599217 (E_RNA) where: Base-Base interactions energy: -238.493 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.097 local terms energy: -116.009968 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -342.831420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.831420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.831420 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -117.506 Base-Backbone interact. energy: -0.775 local terms energy: -120.588780 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -295.526238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.526238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.526238 (E_RNA) where: Base-Base interactions energy: -188.277 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.685 local terms energy: -106.564390 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -297.307409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.307409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.307409 (E_RNA) where: Base-Base interactions energy: -193.235 where: short stacking energy: -86.817 Base-Backbone interact. energy: 0.676 local terms energy: -104.748234 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -205.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.280221 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -65.229 Base-Backbone interact. energy: 0.238 local terms energy: -87.029350 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -13.990 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -192.496115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.496115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.496115 (E_RNA) where: Base-Base interactions energy: -113.047 where: short stacking energy: -68.520 Base-Backbone interact. energy: 0.245 local terms energy: -79.693677 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -8.841 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -122.674545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.674545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.674545 (E_RNA) where: Base-Base interactions energy: -47.202 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.074 local terms energy: -75.398508 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -107.650221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.650221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.650221 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.268 local terms energy: -73.448842 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: 1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -374.863072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.863072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.863072 (E_RNA) where: Base-Base interactions energy: -259.602 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.111 local terms energy: -115.150916 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -26.106 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: 180 Temperature: 0.950000 Total energy: -362.615954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.615954 (E_RNA) where: Base-Base interactions energy: -245.883 where: short stacking energy: -105.329 Base-Backbone interact. energy: -1.170 local terms energy: -115.563094 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -359.101230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.101230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101230 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.702 local terms energy: -107.562905 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.714 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -335.537735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537735 (E_RNA) where: Base-Base interactions energy: -216.245 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.201 local terms energy: -119.091716 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -34.561 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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -290.005881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.005881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.005881 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -87.487 Base-Backbone interact. energy: -1.016 local terms energy: -97.886851 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.198 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -269.354963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.354963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.354963 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.037 local terms energy: -95.170142 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -246.075330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075330 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.413 local terms energy: -94.278556 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -19.170 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -209.236744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.236744 (E_RNA) where: Base-Base interactions energy: -117.624 where: short stacking energy: -64.571 Base-Backbone interact. energy: -0.060 local terms energy: -91.552205 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -115.691791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.691791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.691791 (E_RNA) where: Base-Base interactions energy: -53.498 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.518 local terms energy: -61.675198 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -118.380625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.380625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.380625 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.416 local terms energy: -57.639440 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: 0.888 tors. eta vs tors. theta energy: -4.984 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -378.573462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.573462 (E_RNA) where: Base-Base interactions energy: -264.236 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.387 local terms energy: -113.950617 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -372.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594629 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.622 local terms energy: -119.108680 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -337.815779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.815779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.815779 (E_RNA) where: Base-Base interactions energy: -229.885 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.188 local terms energy: -107.743586 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.524 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -339.811978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.811978 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.070 local terms energy: -108.542741 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -296.981692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981692 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -76.686 Base-Backbone interact. energy: -0.288 local terms energy: -101.067969 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -284.106048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.106048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106048 (E_RNA) where: Base-Base interactions energy: -179.342 where: short stacking energy: -88.808 Base-Backbone interact. energy: -1.323 local terms energy: -103.441597 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -219.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.398563 (E_RNA) where: Base-Base interactions energy: -122.121 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.391 local terms energy: -96.885894 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -206.831685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.831685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.831685 (E_RNA) where: Base-Base interactions energy: -127.854 where: short stacking energy: -53.720 Base-Backbone interact. energy: -0.383 local terms energy: -78.594691 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -8.162 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -179.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.149108 (E_RNA) where: Base-Base interactions energy: -118.214 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.400 local terms energy: -60.534587 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -122.506165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.506165 (E_RNA) where: Base-Base interactions energy: -60.381 where: short stacking energy: -42.323 Base-Backbone interact. energy: 3.387 local terms energy: -65.512969 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -384.325521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325521 (E_RNA) where: Base-Base interactions energy: -260.642 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.771 local terms energy: -122.912447 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -368.609984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.609984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.609984 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.900 local terms energy: -107.640659 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -355.028912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.028912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.028912 (E_RNA) where: Base-Base interactions energy: -232.556 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.499 local terms energy: -121.973802 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.916 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -335.168211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168211 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.566 local terms energy: -108.513216 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.181 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -295.646059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.646059 (E_RNA) where: Base-Base interactions energy: -190.728 where: short stacking energy: -92.944 Base-Backbone interact. energy: 0.319 local terms energy: -105.236242 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -277.570251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.570251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570251 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.418 local terms energy: -92.261720 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -221.419580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.419580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.419580 (E_RNA) where: Base-Base interactions energy: -136.573 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.106 local terms energy: -84.740574 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -234.013846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.013846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.013846 (E_RNA) where: Base-Base interactions energy: -148.334 where: short stacking energy: -62.537 Base-Backbone interact. energy: 0.491 local terms energy: -86.170479 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -3.742 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -190.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.004526 (E_RNA) where: Base-Base interactions energy: -107.807 where: short stacking energy: -62.876 Base-Backbone interact. energy: -0.313 local terms energy: -81.884893 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -14.047 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -105.877470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.877470 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -31.662 Base-Backbone interact. energy: 1.230 local terms energy: -60.643350 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -374.981504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.981504 (E_RNA) where: Base-Base interactions energy: -266.440 where: short stacking energy: -105.420 Base-Backbone interact. energy: 0.197 local terms energy: -108.738691 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -351.586105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.586105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.586105 (E_RNA) where: Base-Base interactions energy: -222.875 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.010 local terms energy: -128.700913 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -357.794520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.794520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.794520 (E_RNA) where: Base-Base interactions energy: -248.565 where: short stacking energy: -85.970 Base-Backbone interact. energy: 0.030 local terms energy: -109.259659 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -22.719 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -308.427645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.427645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427645 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.026 local terms energy: -103.063117 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.504 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -340.957459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.957459 (E_RNA) where: Base-Base interactions energy: -231.692 where: short stacking energy: -90.037 Base-Backbone interact. energy: 0.107 local terms energy: -109.373240 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -13.841 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -299.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.683948 (E_RNA) where: Base-Base interactions energy: -201.985 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.541 local terms energy: -97.158056 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -22.628 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: 183 Temperature: 1.200000 Total energy: -203.418707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.418707 (E_RNA) where: Base-Base interactions energy: -115.024 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.075 local terms energy: -88.320336 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -12.795 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -226.935650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.935650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.935650 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -64.491 Base-Backbone interact. energy: -0.466 local terms energy: -69.481870 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -5.344 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -201.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.899204 (E_RNA) where: Base-Base interactions energy: -127.722 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.384 local terms energy: -73.792918 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -8.523 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: 183 Temperature: 1.350000 Total energy: -115.611049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.611049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.611049 (E_RNA) where: Base-Base interactions energy: -48.465 where: short stacking energy: -47.217 Base-Backbone interact. energy: 2.404 local terms energy: -69.549862 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -355.704134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704134 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.247 local terms energy: -122.519751 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -33.249 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: 184 Temperature: 0.950000 Total energy: -369.597318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.597318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597318 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.413 local terms energy: -114.027853 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -362.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.967875 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.437 local terms energy: -109.499144 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -21.991 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -307.428795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.428795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428795 (E_RNA) where: Base-Base interactions energy: -199.326 where: short stacking energy: -91.360 Base-Backbone interact. energy: 1.089 local terms energy: -109.192234 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -28.070 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -337.251053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.251053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.251053 (E_RNA) where: Base-Base interactions energy: -222.371 where: short stacking energy: -94.023 Base-Backbone interact. energy: -1.119 local terms energy: -113.761339 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -19.764 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -283.440024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.440024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.440024 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -81.891 Base-Backbone interact. energy: 0.382 local terms energy: -104.434362 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -234.010275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.010275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.010275 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -60.990 Base-Backbone interact. energy: 1.079 local terms energy: -88.719801 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -216.027644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.027644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.027644 (E_RNA) where: Base-Base interactions energy: -132.883 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.152 local terms energy: -82.992377 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -194.073496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.073496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.073496 (E_RNA) where: Base-Base interactions energy: -111.551 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.274 local terms energy: -82.248430 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -144.120672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.120672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.120672 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.253 local terms energy: -75.060965 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -2.220 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -349.351544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.351544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351544 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.004 local terms energy: -117.196195 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -363.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.510495 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -97.073 Base-Backbone interact. energy: -0.646 local terms energy: -113.664843 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -360.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.499647 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.536 local terms energy: -104.100811 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -16.033 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: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -351.015032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.015032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.015032 (E_RNA) where: Base-Base interactions energy: -235.708 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.302 local terms energy: -115.005386 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -304.726581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.726581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.726581 (E_RNA) where: Base-Base interactions energy: -211.093 where: short stacking energy: -104.376 Base-Backbone interact. energy: -0.411 local terms energy: -93.223123 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -286.985947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.985947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.985947 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.174 local terms energy: -104.659694 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -19.202 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -251.791613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.791613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.791613 (E_RNA) where: Base-Base interactions energy: -161.818 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.220 local terms energy: -89.753003 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -13.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -213.474077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.474077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474077 (E_RNA) where: Base-Base interactions energy: -123.856 where: short stacking energy: -65.114 Base-Backbone interact. energy: 0.438 local terms energy: -90.055648 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -203.671802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.671802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.671802 (E_RNA) where: Base-Base interactions energy: -119.052 where: short stacking energy: -59.803 Base-Backbone interact. energy: -0.113 local terms energy: -84.506220 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -111.874483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.874483 (E_RNA) where: Base-Base interactions energy: -52.592 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.193 local terms energy: -59.089501 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -370.084917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.084917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.084917 (E_RNA) where: Base-Base interactions energy: -258.239 where: short stacking energy: -89.999 Base-Backbone interact. energy: -1.204 local terms energy: -110.642364 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.287 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -350.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.917301 (E_RNA) where: Base-Base interactions energy: -241.367 where: short stacking energy: -122.607 Base-Backbone interact. energy: 0.018 local terms energy: -109.568426 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.193 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -355.280796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.280796 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -111.857 Base-Backbone interact. energy: -0.020 local terms energy: -110.888071 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -354.822273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.822273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822273 (E_RNA) where: Base-Base interactions energy: -240.172 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.493 local terms energy: -114.156616 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -305.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.313328 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -83.578 Base-Backbone interact. energy: 0.781 local terms energy: -100.320459 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -291.129547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.129547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.129547 (E_RNA) where: Base-Base interactions energy: -197.019 where: short stacking energy: -94.188 Base-Backbone interact. energy: 0.593 local terms energy: -94.703285 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -19.190 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -230.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.682925 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.193 local terms energy: -90.225456 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -185.176325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.176325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.176325 (E_RNA) where: Base-Base interactions energy: -109.864 where: short stacking energy: -65.895 Base-Backbone interact. energy: 0.795 local terms energy: -76.106886 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -9.759 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -129.739731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.739731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.739731 (E_RNA) where: Base-Base interactions energy: -56.666 where: short stacking energy: -47.566 Base-Backbone interact. energy: 0.554 local terms energy: -73.627980 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -119.513354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.513354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.513354 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -45.913 Base-Backbone interact. energy: -0.062 local terms energy: -73.538713 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -363.806656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.806656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.806656 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.772 local terms energy: -109.567901 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -354.640640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.640640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.640640 (E_RNA) where: Base-Base interactions energy: -241.503 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.179 local terms energy: -112.958662 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -327.848178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.848178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.848178 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.830 local terms energy: -110.560348 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -35.186 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -351.442970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442970 (E_RNA) where: Base-Base interactions energy: -245.464 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.167 local terms energy: -105.812024 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -283.334373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.334373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334373 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.184 local terms energy: -90.748578 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -282.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.683565 (E_RNA) where: Base-Base interactions energy: -186.285 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.715 local terms energy: -95.683969 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -234.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.778254 (E_RNA) where: Base-Base interactions energy: -147.542 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.159 local terms energy: -87.077383 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -198.227356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.227356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.227356 (E_RNA) where: Base-Base interactions energy: -119.982 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.314 local terms energy: -77.931179 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -148.855239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.855239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.855239 (E_RNA) where: Base-Base interactions energy: -67.188 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.332 local terms energy: -81.335676 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -5.644 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -109.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325244 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.899 local terms energy: -66.962991 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -362.917206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.917206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.917206 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.534 local terms energy: -118.349935 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -34.959 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: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -373.218994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218994 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.378 local terms energy: -114.567304 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -355.675351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.675351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.675351 (E_RNA) where: Base-Base interactions energy: -254.883 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.207 local terms energy: -100.585419 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -335.815651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.815651 (E_RNA) where: Base-Base interactions energy: -221.720 where: short stacking energy: -123.299 Base-Backbone interact. energy: 1.030 local terms energy: -115.126109 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -283.568828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.568828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.568828 (E_RNA) where: Base-Base interactions energy: -180.778 where: short stacking energy: -85.005 Base-Backbone interact. energy: 0.608 local terms energy: -103.398707 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.914 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -287.800351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.800351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800351 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.479 local terms energy: -95.297999 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -20.346 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: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -230.896619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.896619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.896619 (E_RNA) where: Base-Base interactions energy: -138.998 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.850 local terms energy: -91.048556 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -204.960327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.960327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.960327 (E_RNA) where: Base-Base interactions energy: -120.822 where: short stacking energy: -57.561 Base-Backbone interact. energy: -0.318 local terms energy: -83.819705 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -8.400 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -185.303628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.303628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.303628 (E_RNA) where: Base-Base interactions energy: -116.068 where: short stacking energy: -52.749 Base-Backbone interact. energy: -0.871 local terms energy: -68.364062 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -7.239 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: 188 Temperature: 1.350000 Total energy: -124.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627403 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.103 local terms energy: -68.480190 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -4.196 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -376.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.597223 (E_RNA) where: Base-Base interactions energy: -251.179 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.026 local terms energy: -125.392107 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -364.860760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.860760 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -99.446 Base-Backbone interact. energy: -2.168 local terms energy: -116.811086 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -21.793 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -368.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.079640 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.481 local terms energy: -105.776719 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -23.853 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -323.112444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.112444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.112444 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.425 local terms energy: -112.697293 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.624 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: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -285.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.598778 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -83.805 Base-Backbone interact. energy: 1.422 local terms energy: -104.164522 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -19.272 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -291.514016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.514016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.514016 (E_RNA) where: Base-Base interactions energy: -190.804 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.877 local terms energy: -99.832175 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -210.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.394989 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.590 local terms energy: -84.916074 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -209.042200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.042200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.042200 (E_RNA) where: Base-Base interactions energy: -124.117 where: short stacking energy: -66.638 Base-Backbone interact. energy: 0.876 local terms energy: -85.801813 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -206.980741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.980741 (E_RNA) where: Base-Base interactions energy: -126.842 where: short stacking energy: -63.875 Base-Backbone interact. energy: -0.228 local terms energy: -79.910223 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -109.262434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.262434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.262434 (E_RNA) where: Base-Base interactions energy: -38.607 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.117 local terms energy: -70.538491 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -370.197818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.197818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197818 (E_RNA) where: Base-Base interactions energy: -242.365 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.425 local terms energy: -127.407121 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -365.559697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.559697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.559697 (E_RNA) where: Base-Base interactions energy: -253.676 where: short stacking energy: -101.016 Base-Backbone interact. energy: -0.314 local terms energy: -111.569631 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -15.400 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: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -371.146579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.146579 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.273 local terms energy: -114.789873 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -337.254413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254413 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.611 local terms energy: -115.457367 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -292.911008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.911008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.911008 (E_RNA) where: Base-Base interactions energy: -197.054 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.267 local terms energy: -95.590107 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -262.370627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.370627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.370627 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -63.439 Base-Backbone interact. energy: 1.964 local terms energy: -84.120984 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -13.801 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: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -216.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.177928 (E_RNA) where: Base-Base interactions energy: -126.792 where: short stacking energy: -73.393 Base-Backbone interact. energy: -0.052 local terms energy: -89.334180 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -197.490720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.490720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.490720 (E_RNA) where: Base-Base interactions energy: -115.489 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.515 local terms energy: -81.486416 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -10.078 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: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -177.465948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.465948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.465948 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.241 local terms energy: -65.070529 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -108.841315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.841315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.841315 (E_RNA) where: Base-Base interactions energy: -47.202 where: short stacking energy: -46.860 Base-Backbone interact. energy: 0.304 local terms energy: -61.943137 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -361.498981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.498981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.498981 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.168 local terms energy: -125.564682 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -33.039 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -359.802886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.802886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.802886 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -97.190 Base-Backbone interact. energy: -1.166 local terms energy: -115.236643 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.470 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -362.080139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.080139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080139 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.352 local terms energy: -113.033810 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -341.794559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.794559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.794559 (E_RNA) where: Base-Base interactions energy: -225.221 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.005 local terms energy: -116.568477 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -286.836918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.836918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.836918 (E_RNA) where: Base-Base interactions energy: -203.989 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.789 local terms energy: -82.058944 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -234.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850661 (E_RNA) where: Base-Base interactions energy: -136.692 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.281 local terms energy: -97.877503 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -13.528 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -264.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.712758 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.388 local terms energy: -92.948825 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -13.542 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -183.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747145 (E_RNA) where: Base-Base interactions energy: -101.087 where: short stacking energy: -54.922 Base-Backbone interact. energy: 0.782 local terms energy: -83.442979 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -138.364223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.364223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.364223 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -40.538 Base-Backbone interact. energy: -1.675 local terms energy: -78.918534 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -109.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.107792 (E_RNA) where: Base-Base interactions energy: -38.956 where: short stacking energy: -37.490 Base-Backbone interact. energy: -0.185 local terms energy: -69.966714 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -369.629729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.629729 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -94.784 Base-Backbone interact. energy: -1.023 local terms energy: -114.514406 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -362.040996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.040996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.040996 (E_RNA) where: Base-Base interactions energy: -239.094 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.112 local terms energy: -122.835702 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -22.446 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -358.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334835 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -89.401 Base-Backbone interact. energy: -1.159 local terms energy: -109.013799 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.615 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -325.301944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.301944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301944 (E_RNA) where: Base-Base interactions energy: -215.979 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.085 local terms energy: -109.238547 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -32.706 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -298.265206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.265206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.265206 (E_RNA) where: Base-Base interactions energy: -190.699 where: short stacking energy: -95.110 Base-Backbone interact. energy: 0.235 local terms energy: -107.801110 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -226.375704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.375704 (E_RNA) where: Base-Base interactions energy: -135.067 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.115 local terms energy: -91.194175 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -15.215 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: 192 Temperature: 1.200000 Total energy: -265.415542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.415542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.415542 (E_RNA) where: Base-Base interactions energy: -173.339 where: short stacking energy: -68.062 Base-Backbone interact. energy: 0.777 local terms energy: -92.853921 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -207.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.156571 (E_RNA) where: Base-Base interactions energy: -130.202 where: short stacking energy: -68.015 Base-Backbone interact. energy: 0.216 local terms energy: -77.170257 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -133.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.919985 (E_RNA) where: Base-Base interactions energy: -58.433 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.084 local terms energy: -75.403907 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -114.832818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.832818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.832818 (E_RNA) where: Base-Base interactions energy: -46.326 where: short stacking energy: -45.976 Base-Backbone interact. energy: -0.682 local terms energy: -67.823895 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.163 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -365.786055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.786055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.786055 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.558 local terms energy: -119.540844 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -365.839097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.839097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.839097 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -100.830 Base-Backbone interact. energy: -1.241 local terms energy: -111.289859 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -364.918465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.918465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918465 (E_RNA) where: Base-Base interactions energy: -243.735 where: short stacking energy: -107.965 Base-Backbone interact. energy: -0.110 local terms energy: -121.073522 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -318.706441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.706441 (E_RNA) where: Base-Base interactions energy: -206.966 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.665 local terms energy: -111.075155 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -290.233942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.233942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.233942 (E_RNA) where: Base-Base interactions energy: -192.616 where: short stacking energy: -85.630 Base-Backbone interact. energy: 0.914 local terms energy: -98.531924 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -20.541 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -266.918125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.918125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.918125 (E_RNA) where: Base-Base interactions energy: -175.467 where: short stacking energy: -76.149 Base-Backbone interact. energy: -2.178 local terms energy: -89.273136 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -219.777529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.777529 (E_RNA) where: Base-Base interactions energy: -133.825 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.195 local terms energy: -85.758062 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -185.730894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.730894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.730894 (E_RNA) where: Base-Base interactions energy: -105.126 where: short stacking energy: -52.122 Base-Backbone interact. energy: 0.234 local terms energy: -80.839356 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -125.307647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.307647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.307647 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.401 local terms energy: -79.367915 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -107.893992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.893992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.893992 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -26.565 Base-Backbone interact. energy: -1.348 local terms energy: -69.336447 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -378.182999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.182999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.182999 (E_RNA) where: Base-Base interactions energy: -268.348 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.623 local terms energy: -109.212724 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.012 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -366.042916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.042916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042916 (E_RNA) where: Base-Base interactions energy: -253.046 where: short stacking energy: -100.711 Base-Backbone interact. energy: 0.291 local terms energy: -113.287743 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -346.411297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.411297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.411297 (E_RNA) where: Base-Base interactions energy: -225.040 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.010 local terms energy: -121.361441 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -350.381062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.381062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.381062 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.120 local terms energy: -113.331391 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -29.087 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -273.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893562 (E_RNA) where: Base-Base interactions energy: -180.162 where: short stacking energy: -85.947 Base-Backbone interact. energy: -0.194 local terms energy: -93.538072 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -288.244547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.244547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.244547 (E_RNA) where: Base-Base interactions energy: -192.077 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.079 local terms energy: -96.087974 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -220.958671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.958671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.958671 (E_RNA) where: Base-Base interactions energy: -125.824 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.628 local terms energy: -94.506414 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -16.230 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -216.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993282 (E_RNA) where: Base-Base interactions energy: -133.966 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.170 local terms energy: -82.856459 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -11.266 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -120.742257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.742257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.742257 (E_RNA) where: Base-Base interactions energy: -45.103 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.131 local terms energy: -75.507624 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -4.783 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -105.082155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.082155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.082155 (E_RNA) where: Base-Base interactions energy: -38.549 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.129 local terms energy: -66.404128 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -11.324 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -379.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.790031 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -100.243 Base-Backbone interact. energy: 0.152 local terms energy: -113.465264 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.735 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -365.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.296800 (E_RNA) where: Base-Base interactions energy: -246.983 where: short stacking energy: -98.668 Base-Backbone interact. energy: 0.250 local terms energy: -118.563357 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -340.401476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.401476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.401476 (E_RNA) where: Base-Base interactions energy: -225.417 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.199 local terms energy: -114.786259 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -340.479677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.479677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.479677 (E_RNA) where: Base-Base interactions energy: -225.426 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.009 local terms energy: -115.044588 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -281.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.492319 (E_RNA) where: Base-Base interactions energy: -185.006 where: short stacking energy: -87.041 Base-Backbone interact. energy: -0.150 local terms energy: -96.336306 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -17.711 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -310.448509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.448509 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.449 local terms energy: -99.823927 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -199.754773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.754773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.754773 (E_RNA) where: Base-Base interactions energy: -114.005 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.036 local terms energy: -85.714116 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -222.115009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115009 (E_RNA) where: Base-Base interactions energy: -143.266 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.699 local terms energy: -78.149432 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -121.701157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.701157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.701157 (E_RNA) where: Base-Base interactions energy: -39.380 where: short stacking energy: -28.744 Base-Backbone interact. energy: -1.493 local terms energy: -80.828023 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -143.640499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.640499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.640499 (E_RNA) where: Base-Base interactions energy: -62.942 where: short stacking energy: -60.595 Base-Backbone interact. energy: 0.098 local terms energy: -80.796537 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -370.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479532 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.680 local terms energy: -115.783489 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.214 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -373.372027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.372027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.372027 (E_RNA) where: Base-Base interactions energy: -262.143 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.762 local terms energy: -110.466547 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -350.053526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.053526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.053526 (E_RNA) where: Base-Base interactions energy: -232.891 where: short stacking energy: -105.354 Base-Backbone interact. energy: -0.429 local terms energy: -116.732644 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -26.845 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -337.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.430303 (E_RNA) where: Base-Base interactions energy: -213.264 where: short stacking energy: -108.582 Base-Backbone interact. energy: 0.558 local terms energy: -124.724865 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -314.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.947042 (E_RNA) where: Base-Base interactions energy: -210.421 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.470 local terms energy: -104.056488 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -25.940 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -278.168751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.168751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.168751 (E_RNA) where: Base-Base interactions energy: -184.475 where: short stacking energy: -84.977 Base-Backbone interact. energy: -0.253 local terms energy: -93.440438 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -249.224509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.224509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.224509 (E_RNA) where: Base-Base interactions energy: -166.484 where: short stacking energy: -76.732 Base-Backbone interact. energy: 2.050 local terms energy: -84.790517 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -6.094 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -199.436248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.436248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436248 (E_RNA) where: Base-Base interactions energy: -111.241 where: short stacking energy: -50.059 Base-Backbone interact. energy: -0.043 local terms energy: -88.151879 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -11.246 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -136.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.089152 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -48.028 Base-Backbone interact. energy: -0.326 local terms energy: -85.218194 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -10.403 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: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -107.752650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.752650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.752650 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -33.845 Base-Backbone interact. energy: 1.294 local terms energy: -74.113222 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -373.465949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.465949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.465949 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.530 local terms energy: -118.457667 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -359.691812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.691812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.691812 (E_RNA) where: Base-Base interactions energy: -234.825 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.141 local terms energy: -124.725468 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -357.049003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.049003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049003 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -98.369 Base-Backbone interact. energy: -1.563 local terms energy: -100.846172 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -328.143539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.143539 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.113 local terms energy: -117.686931 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.158 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -294.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.546847 (E_RNA) where: Base-Base interactions energy: -190.303 where: short stacking energy: -85.423 Base-Backbone interact. energy: 0.934 local terms energy: -105.178123 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -18.413 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -270.812971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.812971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.812971 (E_RNA) where: Base-Base interactions energy: -180.825 where: short stacking energy: -81.244 Base-Backbone interact. energy: 0.207 local terms energy: -90.194342 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -13.059 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -223.558532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.558532 (E_RNA) where: Base-Base interactions energy: -130.279 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.138 local terms energy: -93.141452 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.001 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: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -214.505578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.505578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.505578 (E_RNA) where: Base-Base interactions energy: -125.316 where: short stacking energy: -60.786 Base-Backbone interact. energy: 0.902 local terms energy: -90.091147 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -10.600 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -126.979961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.979961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.979961 (E_RNA) where: Base-Base interactions energy: -55.063 where: short stacking energy: -39.622 Base-Backbone interact. energy: -0.222 local terms energy: -71.695257 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.657 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -114.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565536 (E_RNA) where: Base-Base interactions energy: -40.174 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.246 local terms energy: -74.145046 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -376.622449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.622449 (E_RNA) where: Base-Base interactions energy: -261.702 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.538 local terms energy: -114.382139 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -357.877151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.877151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.877151 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.349 local terms energy: -121.376556 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -32.991 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -323.744404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.744404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.744404 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.238 local terms energy: -110.300406 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -346.904206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.904206 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.551 local terms energy: -100.441888 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -21.488 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: 198 Temperature: 1.100000 Total energy: -295.739489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.739489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.739489 (E_RNA) where: Base-Base interactions energy: -194.135 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.125 local terms energy: -101.479845 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -275.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724808 (E_RNA) where: Base-Base interactions energy: -183.230 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.305 local terms energy: -92.189315 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -243.151118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.151118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.151118 (E_RNA) where: Base-Base interactions energy: -142.090 where: short stacking energy: -82.701 Base-Backbone interact. energy: -0.489 local terms energy: -100.571926 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -219.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.362162 (E_RNA) where: Base-Base interactions energy: -136.067 where: short stacking energy: -55.802 Base-Backbone interact. energy: -1.261 local terms energy: -82.034129 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -135.220304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.220304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.220304 (E_RNA) where: Base-Base interactions energy: -47.218 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.543 local terms energy: -87.458743 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -121.859961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.859961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.859961 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -36.704 Base-Backbone interact. energy: 2.143 local terms energy: -67.697774 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -1.962 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -367.543203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543203 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.213 local terms energy: -115.819011 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -32.349 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -364.619975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.619975 (E_RNA) where: Base-Base interactions energy: -239.250 where: short stacking energy: -104.030 Base-Backbone interact. energy: -1.451 local terms energy: -123.919027 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -31.469 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -327.260335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260335 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -116.003 Base-Backbone interact. energy: -0.036 local terms energy: -111.993393 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -352.217886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.217886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.217886 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.838 local terms energy: -97.928271 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -295.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.299667 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -95.668 Base-Backbone interact. energy: 0.346 local terms energy: -102.084840 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -276.851078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.851078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.851078 (E_RNA) where: Base-Base interactions energy: -191.392 where: short stacking energy: -90.435 Base-Backbone interact. energy: -1.198 local terms energy: -84.261470 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -205.099135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.099135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.099135 (E_RNA) where: Base-Base interactions energy: -132.952 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.196 local terms energy: -71.951467 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -225.901586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.901586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.901586 (E_RNA) where: Base-Base interactions energy: -154.308 where: short stacking energy: -66.001 Base-Backbone interact. energy: 1.229 local terms energy: -72.822182 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -129.516103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.516103 (E_RNA) where: Base-Base interactions energy: -55.778 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.879 local terms energy: -72.858703 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -130.559432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.559432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.559432 (E_RNA) where: Base-Base interactions energy: -61.316 where: short stacking energy: -32.644 Base-Backbone interact. energy: -0.572 local terms energy: -68.671558 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: 5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -376.372697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.372697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.372697 (E_RNA) where: Base-Base interactions energy: -257.188 where: short stacking energy: -103.993 Base-Backbone interact. energy: -1.372 local terms energy: -117.813225 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.875 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -346.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511432 (E_RNA) where: Base-Base interactions energy: -230.966 where: short stacking energy: -107.433 Base-Backbone interact. energy: 0.261 local terms energy: -115.806228 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -362.555448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.555448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.555448 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -101.500 Base-Backbone interact. energy: -0.362 local terms energy: -103.058590 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -331.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.343381 (E_RNA) where: Base-Base interactions energy: -224.423 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.068 local terms energy: -106.852801 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -286.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.111234 (E_RNA) where: Base-Base interactions energy: -193.936 where: short stacking energy: -80.143 Base-Backbone interact. energy: 1.848 local terms energy: -94.022325 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -12.975 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -285.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196847 (E_RNA) where: Base-Base interactions energy: -182.714 where: short stacking energy: -83.249 Base-Backbone interact. energy: 0.337 local terms energy: -102.819736 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -19.949 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -213.750065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.750065 (E_RNA) where: Base-Base interactions energy: -132.471 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.383 local terms energy: -80.896201 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -195.015726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.015726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.015726 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -53.460 Base-Backbone interact. energy: -0.238 local terms energy: -81.553092 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -7.880 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -138.661773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.661773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.661773 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -40.832 Base-Backbone interact. energy: 1.360 local terms energy: -83.022137 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -108.060392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.060392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.060392 (E_RNA) where: Base-Base interactions energy: -38.034 where: short stacking energy: -33.973 Base-Backbone interact. energy: 1.272 local terms energy: -71.298714 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -376.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693916 (E_RNA) where: Base-Base interactions energy: -253.587 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.613 local terms energy: -122.493869 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -383.473881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473881 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.334 local terms energy: -114.797659 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.614 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -349.525714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.525714 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -106.282 Base-Backbone interact. energy: 0.401 local terms energy: -116.198316 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -289.246500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.246500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.246500 (E_RNA) where: Base-Base interactions energy: -178.925 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.448 local terms energy: -109.873024 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -21.649 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -309.438320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.438320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.438320 (E_RNA) where: Base-Base interactions energy: -195.898 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.819 local terms energy: -112.720971 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.037 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -272.235507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.235507 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.059 local terms energy: -85.188072 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.789 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -213.890610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.890610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.890610 (E_RNA) where: Base-Base interactions energy: -134.462 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.909 local terms energy: -78.519711 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -135.723998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.723998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.723998 (E_RNA) where: Base-Base interactions energy: -57.814 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.079 local terms energy: -77.831558 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -191.767364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.767364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.767364 (E_RNA) where: Base-Base interactions energy: -111.982 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.130 local terms energy: -79.655215 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.458992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.458992 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -37.145 Base-Backbone interact. energy: -0.443 local terms energy: -53.263325 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: 0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -367.599043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.599043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.599043 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.430 local terms energy: -117.765657 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -373.548054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.548054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548054 (E_RNA) where: Base-Base interactions energy: -265.363 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.714 local terms energy: -107.470961 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -308.127987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.127987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.127987 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -91.465 Base-Backbone interact. energy: -0.086 local terms energy: -96.838163 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -335.016121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016121 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.463 local terms energy: -110.357947 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -280.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.231727 (E_RNA) where: Base-Base interactions energy: -179.430 where: short stacking energy: -81.345 Base-Backbone interact. energy: -1.353 local terms energy: -99.448498 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -297.977484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.977484 (E_RNA) where: Base-Base interactions energy: -193.542 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.605 local terms energy: -103.830298 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -217.655520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.655520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.655520 (E_RNA) where: Base-Base interactions energy: -131.932 where: short stacking energy: -61.829 Base-Backbone interact. energy: -0.766 local terms energy: -84.957176 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -122.184931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.184931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.184931 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -45.081 Base-Backbone interact. energy: -0.217 local terms energy: -75.770918 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -184.593266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.593266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.593266 (E_RNA) where: Base-Base interactions energy: -116.079 where: short stacking energy: -54.997 Base-Backbone interact. energy: -1.062 local terms energy: -67.452823 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -6.319 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -102.723276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723276 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -34.761 Base-Backbone interact. energy: 0.247 local terms energy: -65.173359 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: 1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -368.361584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361584 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -102.620 Base-Backbone interact. energy: 0.050 local terms energy: -117.678375 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -365.358262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.358262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.358262 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.551 local terms energy: -107.448223 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -329.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.813457 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.219 local terms energy: -105.942864 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.335 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -300.648934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.648934 (E_RNA) where: Base-Base interactions energy: -214.764 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.099 local terms energy: -85.984372 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -323.015651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.015651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.015651 (E_RNA) where: Base-Base interactions energy: -216.307 where: short stacking energy: -97.811 Base-Backbone interact. energy: -1.392 local terms energy: -105.316104 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -282.905359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.905359 (E_RNA) where: Base-Base interactions energy: -190.235 where: short stacking energy: -85.520 Base-Backbone interact. energy: -0.140 local terms energy: -92.530085 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -243.509884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509884 (E_RNA) where: Base-Base interactions energy: -159.688 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.359 local terms energy: -83.463238 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -198.323419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.323419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323419 (E_RNA) where: Base-Base interactions energy: -119.049 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.442 local terms energy: -78.831943 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -124.827406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.827406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.827406 (E_RNA) where: Base-Base interactions energy: -59.944 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.617 local terms energy: -64.266703 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -115.959123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.959123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.959123 (E_RNA) where: Base-Base interactions energy: -57.727 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.202 local terms energy: -58.029608 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -383.988946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.988946 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.390 local terms energy: -125.024585 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -378.253225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.253225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.253225 (E_RNA) where: Base-Base interactions energy: -271.312 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.767 local terms energy: -106.174670 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.001 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -319.108825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.108825 (E_RNA) where: Base-Base interactions energy: -207.191 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.043 local terms energy: -111.874186 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -309.913362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.913362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.913362 (E_RNA) where: Base-Base interactions energy: -215.264 where: short stacking energy: -93.509 Base-Backbone interact. energy: -0.564 local terms energy: -94.085284 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -326.509942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.509942 (E_RNA) where: Base-Base interactions energy: -231.645 where: short stacking energy: -92.879 Base-Backbone interact. energy: 0.610 local terms energy: -95.474970 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -296.781677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.781677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.781677 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -90.979 Base-Backbone interact. energy: 0.836 local terms energy: -94.851021 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -258.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737761 (E_RNA) where: Base-Base interactions energy: -173.017 where: short stacking energy: -67.335 Base-Backbone interact. energy: 1.547 local terms energy: -87.268064 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -214.605011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.605011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.605011 (E_RNA) where: Base-Base interactions energy: -134.275 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.031 local terms energy: -80.299118 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -136.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.070604 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -40.650 Base-Backbone interact. energy: -0.753 local terms energy: -68.145435 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -120.305321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.305321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.305321 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.145 local terms energy: -74.605352 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -371.422808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422808 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.068 local terms energy: -111.049142 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -331.743160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.743160 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.847 local terms energy: -104.316507 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -370.297311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.297311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.297311 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.626 local terms energy: -108.261771 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.923 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -338.907511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.907511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.907511 (E_RNA) where: Base-Base interactions energy: -235.101 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.600 local terms energy: -103.206649 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -8.900 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -287.865532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.865532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.865532 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.110 local terms energy: -96.592401 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -280.724390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724390 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -78.542 Base-Backbone interact. energy: 0.421 local terms energy: -81.025260 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -276.551220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.551220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.551220 (E_RNA) where: Base-Base interactions energy: -180.302 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.950 local terms energy: -95.299170 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -134.775588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775588 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.378 local terms energy: -66.679554 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: 5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -184.954334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.954334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.954334 (E_RNA) where: Base-Base interactions energy: -109.149 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.341 local terms energy: -75.464402 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -131.130702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.130702 (E_RNA) where: Base-Base interactions energy: -53.869 where: short stacking energy: -48.606 Base-Backbone interact. energy: -0.230 local terms energy: -77.031160 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -370.562190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.562190 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.155 local terms energy: -115.379215 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.452 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: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -331.277501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.277501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.277501 (E_RNA) where: Base-Base interactions energy: -216.870 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.256 local terms energy: -114.152345 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -359.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.567847 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -90.148 Base-Backbone interact. energy: -0.443 local terms energy: -111.475667 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.637 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -354.317177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.317177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.317177 (E_RNA) where: Base-Base interactions energy: -242.144 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.043 local terms energy: -112.130117 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -13.142 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -303.365528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.365528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.365528 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -85.260 Base-Backbone interact. energy: 0.335 local terms energy: -109.513242 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -279.877834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877834 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.247 local terms energy: -92.418288 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -279.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.747780 (E_RNA) where: Base-Base interactions energy: -192.932 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.487 local terms energy: -86.328317 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.268 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -140.403563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.403563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.403563 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -51.765 Base-Backbone interact. energy: -0.277 local terms energy: -82.980371 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -182.020904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.020904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.020904 (E_RNA) where: Base-Base interactions energy: -104.902 where: short stacking energy: -47.140 Base-Backbone interact. energy: 1.311 local terms energy: -78.430002 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -192.058915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.058915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.058915 (E_RNA) where: Base-Base interactions energy: -114.620 where: short stacking energy: -50.537 Base-Backbone interact. energy: 0.330 local terms energy: -77.768088 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -12.403 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -369.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.911662 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.147 local terms energy: -118.433609 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -369.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340978 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.447 local terms energy: -108.905720 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -332.559166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.559166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.559166 (E_RNA) where: Base-Base interactions energy: -227.090 where: short stacking energy: -103.848 Base-Backbone interact. energy: -1.774 local terms energy: -103.695026 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -13.900 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -342.041656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.041656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.041656 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.687 local terms energy: -116.819477 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -319.290001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.290001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.290001 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -77.261 Base-Backbone interact. energy: -1.332 local terms energy: -92.188671 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -294.911333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.911333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.911333 (E_RNA) where: Base-Base interactions energy: -197.451 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.579 local terms energy: -96.880675 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -277.187786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.187786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.187786 (E_RNA) where: Base-Base interactions energy: -178.710 where: short stacking energy: -83.829 Base-Backbone interact. energy: -0.037 local terms energy: -98.440372 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.040 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -242.302908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.302908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.302908 (E_RNA) where: Base-Base interactions energy: -154.323 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.225 local terms energy: -87.754581 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -13.206 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -116.267537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.267537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.267537 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.295 local terms energy: -71.988156 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -3.025 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -172.647056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.647056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.647056 (E_RNA) where: Base-Base interactions energy: -101.662 where: short stacking energy: -46.785 Base-Backbone interact. energy: -0.284 local terms energy: -70.701090 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -360.154977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.154977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.154977 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.223 local terms energy: -119.253138 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -369.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.613738 (E_RNA) where: Base-Base interactions energy: -261.793 where: short stacking energy: -96.227 Base-Backbone interact. energy: -1.758 local terms energy: -106.062391 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -24.642 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -361.640192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.640192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.640192 (E_RNA) where: Base-Base interactions energy: -238.852 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.040 local terms energy: -122.748815 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.974 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -325.476389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476389 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.270 local terms energy: -110.234308 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -300.008446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.008446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.008446 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -98.294 Base-Backbone interact. energy: 0.261 local terms energy: -99.146406 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -28.111 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: 208 Temperature: 1.150000 Total energy: -276.447836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.447836 (E_RNA) where: Base-Base interactions energy: -173.323 where: short stacking energy: -75.967 Base-Backbone interact. energy: -0.198 local terms energy: -102.927234 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -19.367 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: 208 Temperature: 1.200000 Total energy: -230.391810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.391810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.391810 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.764 local terms energy: -82.899150 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -231.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.001830 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.415 local terms energy: -82.540223 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -192.421288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421288 (E_RNA) where: Base-Base interactions energy: -106.841 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.121 local terms energy: -85.459436 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -112.220732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.220732 (E_RNA) where: Base-Base interactions energy: -29.206 where: short stacking energy: -26.421 Base-Backbone interact. energy: -0.146 local terms energy: -82.868569 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -363.710672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.710672 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.550 local terms energy: -112.891701 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -377.628087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628087 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -97.336 Base-Backbone interact. energy: -0.519 local terms energy: -111.727763 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -19.509 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -340.819796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.819796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.819796 (E_RNA) where: Base-Base interactions energy: -226.115 where: short stacking energy: -96.764 Base-Backbone interact. energy: -1.119 local terms energy: -113.585074 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.886 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -328.843576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.843576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.843576 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -101.117 Base-Backbone interact. energy: 0.261 local terms energy: -99.298335 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -305.860174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.860174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860174 (E_RNA) where: Base-Base interactions energy: -208.180 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.184 local terms energy: -97.496362 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -9.892 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -276.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.847175 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.952 local terms energy: -91.748035 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -237.332697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.332697 (E_RNA) where: Base-Base interactions energy: -157.290 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.372 local terms energy: -79.671021 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -194.949681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.949681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.949681 (E_RNA) where: Base-Base interactions energy: -107.740 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.038 local terms energy: -87.171488 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -12.220 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: 209 Temperature: 1.300000 Total energy: -176.535964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.535964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.535964 (E_RNA) where: Base-Base interactions energy: -92.110 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.344 local terms energy: -84.082172 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -10.919 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.191367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.191367 (E_RNA) where: Base-Base interactions energy: -42.944 where: short stacking energy: -18.721 Base-Backbone interact. energy: 0.754 local terms energy: -73.001206 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: 1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -377.477191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.477191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.477191 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.373 local terms energy: -115.347314 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.837 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -359.994592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994592 (E_RNA) where: Base-Base interactions energy: -248.555 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.091 local terms energy: -111.348141 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -341.062349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.062349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062349 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.551 local terms energy: -109.148150 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -26.137 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: 210 Temperature: 1.050000 Total energy: -330.256149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.256149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.256149 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.614 local terms energy: -104.350476 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -26.001 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -300.975362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.975362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.975362 (E_RNA) where: Base-Base interactions energy: -195.744 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.007 local terms energy: -105.223898 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -12.846 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -274.028811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.028811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.028811 (E_RNA) where: Base-Base interactions energy: -183.999 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.268 local terms energy: -90.297710 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -241.651284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.651284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.651284 (E_RNA) where: Base-Base interactions energy: -156.277 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.409 local terms energy: -84.964970 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -202.521727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.521727 (E_RNA) where: Base-Base interactions energy: -111.904 where: short stacking energy: -59.958 Base-Backbone interact. energy: 0.681 local terms energy: -91.299211 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -8.522 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -189.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.151223 (E_RNA) where: Base-Base interactions energy: -111.121 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.811 local terms energy: -77.218796 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -13.176 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -157.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.056444 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -38.947 Base-Backbone interact. energy: -0.144 local terms energy: -82.228183 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -377.738780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.738780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.738780 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -100.233 Base-Backbone interact. energy: -0.337 local terms energy: -108.045704 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -361.413815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.413815 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.281 local terms energy: -118.257136 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -340.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.947881 (E_RNA) where: Base-Base interactions energy: -237.671 where: short stacking energy: -103.279 Base-Backbone interact. energy: -1.428 local terms energy: -101.849354 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -16.805 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -340.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143889 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.219 local terms energy: -107.091298 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -298.739031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.739031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.739031 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.499 local terms energy: -98.422205 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -275.912855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.912855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.912855 (E_RNA) where: Base-Base interactions energy: -177.319 where: short stacking energy: -78.904 Base-Backbone interact. energy: -0.152 local terms energy: -98.441304 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -229.633110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.633110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.633110 (E_RNA) where: Base-Base interactions energy: -155.110 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.827 local terms energy: -73.695878 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -17.342 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -191.940433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.940433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.940433 (E_RNA) where: Base-Base interactions energy: -116.932 where: short stacking energy: -56.305 Base-Backbone interact. energy: -2.270 local terms energy: -72.738366 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -6.575 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -181.827051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.827051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.827051 (E_RNA) where: Base-Base interactions energy: -109.608 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.293 local terms energy: -71.926304 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -148.387280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.387280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.387280 (E_RNA) where: Base-Base interactions energy: -88.458 where: short stacking energy: -54.856 Base-Backbone interact. energy: 0.081 local terms energy: -60.010662 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -9.361 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -379.732976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.732976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.732976 (E_RNA) where: Base-Base interactions energy: -268.740 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.417 local terms energy: -110.576142 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -365.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130355 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.084 local terms energy: -117.121979 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.212 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -351.821216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.821216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.821216 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.351 local terms energy: -113.016618 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -325.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.236520 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -95.195 Base-Backbone interact. energy: -1.155 local terms energy: -101.876336 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -268.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.883989 (E_RNA) where: Base-Base interactions energy: -172.553 where: short stacking energy: -73.262 Base-Backbone interact. energy: -0.485 local terms energy: -95.846291 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -15.516 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: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -288.996539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996539 (E_RNA) where: Base-Base interactions energy: -199.689 where: short stacking energy: -89.265 Base-Backbone interact. energy: -1.062 local terms energy: -88.244761 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -224.214551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214551 (E_RNA) where: Base-Base interactions energy: -137.620 where: short stacking energy: -75.421 Base-Backbone interact. energy: 0.843 local terms energy: -87.438243 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -225.177740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.177740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.177740 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.378 local terms energy: -80.931658 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -9.640 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -196.496764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.496764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.496764 (E_RNA) where: Base-Base interactions energy: -125.595 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.087 local terms energy: -70.814956 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -145.807076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.807076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.807076 (E_RNA) where: Base-Base interactions energy: -71.351 where: short stacking energy: -46.080 Base-Backbone interact. energy: -0.238 local terms energy: -74.218500 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -378.686156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.686156 (E_RNA) where: Base-Base interactions energy: -264.234 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.319 local terms energy: -114.133152 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -359.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531569 (E_RNA) where: Base-Base interactions energy: -248.967 where: short stacking energy: -95.584 Base-Backbone interact. energy: -0.156 local terms energy: -110.409211 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -356.938990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.938990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.938990 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.647 local terms energy: -117.527659 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -32.432 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -307.085540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.085540 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -96.589 Base-Backbone interact. energy: 0.290 local terms energy: -102.433445 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -287.430737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.430737 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -86.754 Base-Backbone interact. energy: 0.292 local terms energy: -98.587552 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -278.702174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702174 (E_RNA) where: Base-Base interactions energy: -181.568 where: short stacking energy: -77.744 Base-Backbone interact. energy: -0.896 local terms energy: -96.238118 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -221.081376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.081376 (E_RNA) where: Base-Base interactions energy: -139.656 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.037 local terms energy: -81.388631 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -191.267830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.267830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.267830 (E_RNA) where: Base-Base interactions energy: -111.472 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.428 local terms energy: -79.367756 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -189.318835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.318835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.318835 (E_RNA) where: Base-Base interactions energy: -122.106 where: short stacking energy: -60.305 Base-Backbone interact. energy: -0.312 local terms energy: -66.901037 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -8.164 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -115.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.982319 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -33.911 Base-Backbone interact. energy: -0.241 local terms energy: -75.950525 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -356.673870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673870 (E_RNA) where: Base-Base interactions energy: -249.674 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.117 local terms energy: -106.883055 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -379.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031809 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -98.164 Base-Backbone interact. energy: -1.641 local terms energy: -106.748646 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -314.154903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.154903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.154903 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -86.494 Base-Backbone interact. energy: 0.012 local terms energy: -92.652260 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -340.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.056392 (E_RNA) where: Base-Base interactions energy: -231.390 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.321 local terms energy: -108.345005 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -288.977705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.977705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.977705 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -83.362 Base-Backbone interact. energy: -1.164 local terms energy: -99.891132 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -284.035421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.035421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.035421 (E_RNA) where: Base-Base interactions energy: -188.268 where: short stacking energy: -86.489 Base-Backbone interact. energy: 0.170 local terms energy: -95.937055 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -249.253460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.253460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.253460 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.201 local terms energy: -88.712369 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -186.835069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.835069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.835069 (E_RNA) where: Base-Base interactions energy: -119.223 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.520 local terms energy: -67.092217 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -196.094039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094039 (E_RNA) where: Base-Base interactions energy: -121.978 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.507 local terms energy: -73.609215 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -122.836949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.836949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.836949 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -51.176 Base-Backbone interact. energy: 0.860 local terms energy: -72.521297 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -367.806984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.806984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.806984 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.603 local terms energy: -117.359105 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -371.488843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.488843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.488843 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.580 local terms energy: -103.107090 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -349.986734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.986734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.986734 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -102.065 Base-Backbone interact. energy: -1.078 local terms energy: -103.117553 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -345.952915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952915 (E_RNA) where: Base-Base interactions energy: -234.248 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.146 local terms energy: -111.558964 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -281.124746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.124746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.124746 (E_RNA) where: Base-Base interactions energy: -195.386 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.291 local terms energy: -85.447040 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -267.321939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321939 (E_RNA) where: Base-Base interactions energy: -180.391 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.027 local terms energy: -86.903511 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -17.648 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -242.970626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.970626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.970626 (E_RNA) where: Base-Base interactions energy: -156.809 where: short stacking energy: -71.623 Base-Backbone interact. energy: 2.542 local terms energy: -88.704147 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -200.791754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.791754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.791754 (E_RNA) where: Base-Base interactions energy: -119.859 where: short stacking energy: -54.511 Base-Backbone interact. energy: 0.378 local terms energy: -81.310999 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -116.313371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.313371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.313371 (E_RNA) where: Base-Base interactions energy: -53.059 where: short stacking energy: -29.295 Base-Backbone interact. energy: 0.901 local terms energy: -64.155455 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: 3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -115.655529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.655529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.655529 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.422 local terms energy: -68.825363 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -384.187028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.187028 (E_RNA) where: Base-Base interactions energy: -277.925 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.603 local terms energy: -105.658536 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -357.729628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.729628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.729628 (E_RNA) where: Base-Base interactions energy: -246.732 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.548 local terms energy: -110.449247 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -345.089925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.089925 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.545 local terms energy: -104.039825 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -334.496730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.496730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.496730 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -103.422 Base-Backbone interact. energy: -2.216 local terms energy: -110.555118 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -278.419667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.419667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.419667 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.354 local terms energy: -98.469345 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -252.399507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.399507 (E_RNA) where: Base-Base interactions energy: -164.520 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.214 local terms energy: -87.666116 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -204.628688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.628688 (E_RNA) where: Base-Base interactions energy: -118.312 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.454 local terms energy: -85.862489 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -200.976847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.976847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.976847 (E_RNA) where: Base-Base interactions energy: -123.003 where: short stacking energy: -53.476 Base-Backbone interact. energy: -0.797 local terms energy: -77.176534 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -10.762 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -190.703178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.703178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.703178 (E_RNA) where: Base-Base interactions energy: -102.547 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.691 local terms energy: -87.465140 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -9.123 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -103.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.373286 (E_RNA) where: Base-Base interactions energy: -35.607 where: short stacking energy: -35.607 Base-Backbone interact. energy: -0.316 local terms energy: -67.450242 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -12.145 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -380.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137015 (E_RNA) where: Base-Base interactions energy: -266.142 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.222 local terms energy: -113.773438 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -361.273248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.273248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.273248 (E_RNA) where: Base-Base interactions energy: -248.727 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.194 local terms energy: -112.351616 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -332.378117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.378117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.378117 (E_RNA) where: Base-Base interactions energy: -229.688 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.770 local terms energy: -101.920170 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -341.812817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.812817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.812817 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -106.722 Base-Backbone interact. energy: 0.149 local terms energy: -106.953410 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -8.576 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -278.606620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606620 (E_RNA) where: Base-Base interactions energy: -187.971 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.316 local terms energy: -90.319353 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -258.566519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.566519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.566519 (E_RNA) where: Base-Base interactions energy: -170.140 where: short stacking energy: -80.401 Base-Backbone interact. energy: 0.094 local terms energy: -88.520469 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -18.282 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -199.075111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.075111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.075111 (E_RNA) where: Base-Base interactions energy: -116.321 where: short stacking energy: -54.972 Base-Backbone interact. energy: 0.488 local terms energy: -83.242121 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -10.240 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -224.197415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.197415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.197415 (E_RNA) where: Base-Base interactions energy: -143.363 where: short stacking energy: -80.794 Base-Backbone interact. energy: 1.100 local terms energy: -81.934418 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -204.090713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.090713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.090713 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.627 local terms energy: -76.008920 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -151.378879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.378879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.378879 (E_RNA) where: Base-Base interactions energy: -76.442 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.583 local terms energy: -74.353823 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -2.021 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -375.172949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.172949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172949 (E_RNA) where: Base-Base interactions energy: -259.720 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.390 local terms energy: -115.062752 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -360.214001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.214001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.214001 (E_RNA) where: Base-Base interactions energy: -247.351 where: short stacking energy: -98.760 Base-Backbone interact. energy: -1.617 local terms energy: -111.245195 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -20.660 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -352.001855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.001855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.001855 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.006 local terms energy: -115.542726 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -331.899496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899496 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -103.336 Base-Backbone interact. energy: -1.171 local terms energy: -95.607977 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.679 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -258.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678458 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.551 local terms energy: -92.905038 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -285.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.754852 (E_RNA) where: Base-Base interactions energy: -180.906 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.110 local terms energy: -104.738397 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -224.411413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411413 (E_RNA) where: Base-Base interactions energy: -150.372 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.215 local terms energy: -73.824446 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -183.510336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.510336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.510336 (E_RNA) where: Base-Base interactions energy: -112.232 where: short stacking energy: -62.918 Base-Backbone interact. energy: -0.192 local terms energy: -71.086886 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -15.353 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -169.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.675728 (E_RNA) where: Base-Base interactions energy: -106.102 where: short stacking energy: -65.844 Base-Backbone interact. energy: 0.678 local terms energy: -64.251665 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -0.544 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -144.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.823850 (E_RNA) where: Base-Base interactions energy: -79.303 where: short stacking energy: -48.234 Base-Backbone interact. energy: 1.258 local terms energy: -66.779121 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -385.462597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.462597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462597 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.428 local terms energy: -112.484830 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -355.908849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.908849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.908849 (E_RNA) where: Base-Base interactions energy: -233.738 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.671 local terms energy: -121.499907 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -33.258 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -351.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.693593 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.516 local terms energy: -108.814233 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -323.880494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.880494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880494 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.238 local terms energy: -97.987798 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -261.270572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.270572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270572 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.635 local terms energy: -93.145868 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -18.082 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: 219 Temperature: 1.150000 Total energy: -275.998787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.998787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.998787 (E_RNA) where: Base-Base interactions energy: -182.963 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.221 local terms energy: -92.814246 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -200.967189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.967189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.967189 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -51.219 Base-Backbone interact. energy: 1.202 local terms energy: -83.409136 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -193.742854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.742854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.742854 (E_RNA) where: Base-Base interactions energy: -105.292 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.106 local terms energy: -88.343977 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -202.612043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.612043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.612043 (E_RNA) where: Base-Base interactions energy: -103.535 where: short stacking energy: -49.294 Base-Backbone interact. energy: -0.225 local terms energy: -98.851806 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -116.806625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806625 (E_RNA) where: Base-Base interactions energy: -40.634 where: short stacking energy: -38.956 Base-Backbone interact. energy: 0.033 local terms energy: -76.206393 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -379.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.970782 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.479 local terms energy: -114.223584 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -357.769633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.769633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.769633 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.588 local terms energy: -118.628942 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -356.714804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.714804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.714804 (E_RNA) where: Base-Base interactions energy: -248.205 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.416 local terms energy: -108.093990 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -350.332894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.332894 (E_RNA) where: Base-Base interactions energy: -245.558 where: short stacking energy: -105.356 Base-Backbone interact. energy: 0.358 local terms energy: -105.133121 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -316.318914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.318914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.318914 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -93.117 Base-Backbone interact. energy: -1.875 local terms energy: -101.067585 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -277.915903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.915903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.915903 (E_RNA) where: Base-Base interactions energy: -181.325 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.593 local terms energy: -95.997747 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -214.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.665254 (E_RNA) where: Base-Base interactions energy: -127.653 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.282 local terms energy: -86.730179 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -15.745 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -206.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.160035 (E_RNA) where: Base-Base interactions energy: -120.804 where: short stacking energy: -60.708 Base-Backbone interact. energy: 0.187 local terms energy: -85.542955 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -190.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.665686 (E_RNA) where: Base-Base interactions energy: -108.208 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.084 local terms energy: -82.374554 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -110.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994960 (E_RNA) where: Base-Base interactions energy: -39.419 where: short stacking energy: -38.122 Base-Backbone interact. energy: 0.230 local terms energy: -71.806111 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -372.809237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.809237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.809237 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -95.818 Base-Backbone interact. energy: -0.761 local terms energy: -117.130090 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -352.767682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.767682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.767682 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.229 local terms energy: -105.219198 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -25.655 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -359.922557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.922557 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.017 local terms energy: -116.568577 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -348.668351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.668351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.668351 (E_RNA) where: Base-Base interactions energy: -247.611 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.186 local terms energy: -100.870871 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -336.144917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.144917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.144917 (E_RNA) where: Base-Base interactions energy: -232.585 where: short stacking energy: -92.415 Base-Backbone interact. energy: -2.045 local terms energy: -101.514825 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -270.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.107058 (E_RNA) where: Base-Base interactions energy: -173.289 where: short stacking energy: -78.782 Base-Backbone interact. energy: 0.677 local terms energy: -97.494831 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -14.623 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -225.856526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.856526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.856526 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.136 local terms energy: -81.677921 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -208.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.982741 (E_RNA) where: Base-Base interactions energy: -130.577 where: short stacking energy: -73.029 Base-Backbone interact. energy: -2.450 local terms energy: -75.955615 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -13.686 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -187.307165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.307165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.307165 (E_RNA) where: Base-Base interactions energy: -114.125 where: short stacking energy: -51.929 Base-Backbone interact. energy: -0.406 local terms energy: -72.776124 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -123.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.045810 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.139 local terms energy: -76.829883 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -373.208052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.208052 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -98.986 Base-Backbone interact. energy: -1.052 local terms energy: -107.593016 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -346.832963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.832963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832963 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.136 local terms energy: -101.266385 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -355.995422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.995422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995422 (E_RNA) where: Base-Base interactions energy: -246.760 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.163 local terms energy: -109.072606 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -335.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.775417 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.126 local terms energy: -112.535797 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -273.878246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.878246 (E_RNA) where: Base-Base interactions energy: -179.613 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.058 local terms energy: -94.207611 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -312.971972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.971972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.971972 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.180 local terms energy: -106.188804 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -232.422583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.422583 (E_RNA) where: Base-Base interactions energy: -152.579 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.286 local terms energy: -79.558339 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -209.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.747028 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -45.300 Base-Backbone interact. energy: 0.081 local terms energy: -83.908393 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -236.488551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.488551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.488551 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.098 local terms energy: -91.858848 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -113.723265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723265 (E_RNA) where: Base-Base interactions energy: -38.031 where: short stacking energy: -38.031 Base-Backbone interact. energy: -0.805 local terms energy: -74.887038 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -377.233997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.233997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.233997 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -100.652 Base-Backbone interact. energy: 0.655 local terms energy: -115.641990 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.206 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -360.476961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.476961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.476961 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.530 local terms energy: -113.792648 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -348.265264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.265264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.265264 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.401 local terms energy: -110.476817 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -325.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.276912 (E_RNA) where: Base-Base interactions energy: -220.303 where: short stacking energy: -107.887 Base-Backbone interact. energy: -0.838 local terms energy: -104.136068 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -278.924835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.924835 (E_RNA) where: Base-Base interactions energy: -180.600 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.220 local terms energy: -98.105486 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -322.025342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025342 (E_RNA) where: Base-Base interactions energy: -214.182 where: short stacking energy: -97.816 Base-Backbone interact. energy: -1.138 local terms energy: -106.705451 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -17.608 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -216.636866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.636866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.636866 (E_RNA) where: Base-Base interactions energy: -125.785 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.081 local terms energy: -90.770823 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -225.133026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.133026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.133026 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -81.584 Base-Backbone interact. energy: 1.171 local terms energy: -78.102294 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -17.101 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -187.337194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.337194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.337194 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -52.476 Base-Backbone interact. energy: -0.833 local terms energy: -78.844831 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -104.420375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.420375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.420375 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -32.543 Base-Backbone interact. energy: -1.134 local terms energy: -70.311959 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -362.944386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.944386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.944386 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.061 local terms energy: -113.549118 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.902 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -370.127768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.127768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.127768 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -97.852 Base-Backbone interact. energy: -3.622 local terms energy: -109.930013 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -319.822849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.822849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.822849 (E_RNA) where: Base-Base interactions energy: -215.452 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.107 local terms energy: -104.263854 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -342.246917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.246917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.246917 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -107.887 Base-Backbone interact. energy: -1.089 local terms energy: -99.666745 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -347.606301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.606301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.606301 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.331 local terms energy: -107.679858 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -27.141 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -264.508653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.508653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.508653 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.344 local terms energy: -72.274712 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -12.091 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -245.537701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.537701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.537701 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -71.973 Base-Backbone interact. energy: -0.168 local terms energy: -97.237511 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -216.783537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.783537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.783537 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.194 local terms energy: -90.785179 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -121.748893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748893 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.225 local terms energy: -76.390340 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -172.376050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.376050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.376050 (E_RNA) where: Base-Base interactions energy: -106.348 where: short stacking energy: -59.473 Base-Backbone interact. energy: 0.024 local terms energy: -66.051840 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -356.838516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.838516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.838516 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.138 local terms energy: -104.885634 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -381.929452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.929452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.929452 (E_RNA) where: Base-Base interactions energy: -274.849 where: short stacking energy: -106.947 Base-Backbone interact. energy: 0.023 local terms energy: -107.102979 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -24.610 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -340.762702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.762702 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.933 local terms energy: -115.667575 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -329.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.217639 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -96.953 Base-Backbone interact. energy: -0.123 local terms energy: -98.013639 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -332.855584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.855584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.855584 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -90.546 Base-Backbone interact. energy: -0.469 local terms energy: -100.695519 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -262.727586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.727586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.727586 (E_RNA) where: Base-Base interactions energy: -162.172 where: short stacking energy: -87.010 Base-Backbone interact. energy: 1.371 local terms energy: -101.926471 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -223.646407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646407 (E_RNA) where: Base-Base interactions energy: -140.089 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.103 local terms energy: -83.454309 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -210.294382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.294382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.294382 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.795 local terms energy: -89.686620 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.286408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.286408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.286408 (E_RNA) where: Base-Base interactions energy: -62.219 where: short stacking energy: -60.721 Base-Backbone interact. energy: 0.384 local terms energy: -72.451811 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -176.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.054051 (E_RNA) where: Base-Base interactions energy: -95.358 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.181 local terms energy: -80.515596 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -371.078251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078251 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.907 local terms energy: -111.121341 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -361.877968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.877968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.877968 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -97.715 Base-Backbone interact. energy: -1.005 local terms energy: -110.281770 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -331.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.556037 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.843 local terms energy: -110.833240 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -26.857 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -342.982074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982074 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -102.525 Base-Backbone interact. energy: 0.073 local terms energy: -111.173432 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -287.411578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.411578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.411578 (E_RNA) where: Base-Base interactions energy: -180.077 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.100 local terms energy: -107.234265 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -23.296 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: 226 Temperature: 1.150000 Total energy: -316.019345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.019345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.019345 (E_RNA) where: Base-Base interactions energy: -225.246 where: short stacking energy: -92.867 Base-Backbone interact. energy: 0.693 local terms energy: -91.466211 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -220.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.539853 (E_RNA) where: Base-Base interactions energy: -131.553 where: short stacking energy: -76.295 Base-Backbone interact. energy: -1.540 local terms energy: -87.446057 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -215.596168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.596168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.596168 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -68.725 Base-Backbone interact. energy: 0.516 local terms energy: -92.840368 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -10.652 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -208.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.774744 (E_RNA) where: Base-Base interactions energy: -121.713 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.260 local terms energy: -86.802243 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -16.272 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -122.078594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.078594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.078594 (E_RNA) where: Base-Base interactions energy: -60.548 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.831 local terms energy: -60.698782 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -6.385 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -376.507584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.507584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.507584 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.419 local terms energy: -113.678742 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.927 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -347.812678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812678 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.125 local terms energy: -110.789124 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -359.798006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.798006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.798006 (E_RNA) where: Base-Base interactions energy: -243.125 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.104 local terms energy: -116.569236 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -276.837825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.837825 (E_RNA) where: Base-Base interactions energy: -176.106 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.246 local terms energy: -100.485489 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -317.433284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.433284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.433284 (E_RNA) where: Base-Base interactions energy: -219.493 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.588 local terms energy: -97.352459 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -307.365390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.365390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.365390 (E_RNA) where: Base-Base interactions energy: -205.755 where: short stacking energy: -79.984 Base-Backbone interact. energy: -0.240 local terms energy: -101.370713 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -233.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.158907 (E_RNA) where: Base-Base interactions energy: -150.410 where: short stacking energy: -67.975 Base-Backbone interact. energy: 2.148 local terms energy: -84.897328 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -242.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.732101 (E_RNA) where: Base-Base interactions energy: -152.859 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.315 local terms energy: -89.557774 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -193.246864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.246864 (E_RNA) where: Base-Base interactions energy: -111.065 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.009 local terms energy: -82.173324 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -11.593 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -118.674652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.674652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674652 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -39.533 Base-Backbone interact. energy: -0.376 local terms energy: -74.684002 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -381.358516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358516 (E_RNA) where: Base-Base interactions energy: -268.837 where: short stacking energy: -105.073 Base-Backbone interact. energy: -0.293 local terms energy: -112.228778 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -26.426 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: 228 Temperature: 0.950000 Total energy: -349.602357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.602357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602357 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.605 local terms energy: -115.978233 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -354.084008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.084008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.084008 (E_RNA) where: Base-Base interactions energy: -239.709 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.144 local terms energy: -114.230831 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -326.243741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243741 (E_RNA) where: Base-Base interactions energy: -224.440 where: short stacking energy: -105.889 Base-Backbone interact. energy: 0.154 local terms energy: -101.958172 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -315.209981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.209981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.209981 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.980 local terms energy: -96.281933 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.109 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -298.917436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.917436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.917436 (E_RNA) where: Base-Base interactions energy: -201.483 where: short stacking energy: -92.425 Base-Backbone interact. energy: -1.066 local terms energy: -96.369214 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -228.342923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.342923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.342923 (E_RNA) where: Base-Base interactions energy: -140.141 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.220 local terms energy: -87.981632 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -13.624 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -207.901525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901525 (E_RNA) where: Base-Base interactions energy: -126.699 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.174 local terms energy: -81.028107 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -13.795 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -116.128070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.128070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.128070 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.188 local terms energy: -69.875956 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.166 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -186.593214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593214 (E_RNA) where: Base-Base interactions energy: -109.474 where: short stacking energy: -58.777 Base-Backbone interact. energy: -0.359 local terms energy: -76.759754 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -373.455493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.455493 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -97.634 Base-Backbone interact. energy: 2.811 local terms energy: -103.648370 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -17.869 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -363.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554637 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -116.260 Base-Backbone interact. energy: 0.010 local terms energy: -121.283807 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -359.049855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.049855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.049855 (E_RNA) where: Base-Base interactions energy: -250.667 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.634 local terms energy: -107.748316 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -18.673 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -323.253149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.253149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.253149 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.319 local terms energy: -105.626235 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.971 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -327.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.778164 (E_RNA) where: Base-Base interactions energy: -223.553 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.159 local terms energy: -104.066021 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -286.382404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.382404 (E_RNA) where: Base-Base interactions energy: -191.721 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.702 local terms energy: -93.959245 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -206.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.232402 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.237 local terms energy: -76.936180 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -14.993 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -227.183262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.183262 (E_RNA) where: Base-Base interactions energy: -148.438 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.139 local terms energy: -78.605947 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -13.553 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -120.835330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.835330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.835330 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -50.318 Base-Backbone interact. energy: -0.697 local terms energy: -65.841583 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -4.251 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -112.284213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.284213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.284213 (E_RNA) where: Base-Base interactions energy: -36.550 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.242 local terms energy: -75.491868 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -360.730822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.730822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.730822 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.102 local terms energy: -115.183985 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.484 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -376.188771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.188771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188771 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.553 local terms energy: -108.358168 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -28.253 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: 230 Temperature: 1.000000 Total energy: -357.047201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.047201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.047201 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.891 local terms energy: -110.603106 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.286 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -337.750737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.750737 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.109 local terms energy: -109.164879 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -17.407 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -335.712757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.712757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.712757 (E_RNA) where: Base-Base interactions energy: -237.764 where: short stacking energy: -101.652 Base-Backbone interact. energy: -0.392 local terms energy: -97.556861 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.339 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -323.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.026398 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.770 local terms energy: -108.036186 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -271.021182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.021182 (E_RNA) where: Base-Base interactions energy: -165.578 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.112 local terms energy: -105.330509 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -216.324705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.324705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.324705 (E_RNA) where: Base-Base interactions energy: -122.397 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.315 local terms energy: -93.612441 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -133.969166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.969166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.969166 (E_RNA) where: Base-Base interactions energy: -59.760 where: short stacking energy: -38.183 Base-Backbone interact. energy: -0.816 local terms energy: -73.393162 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -1.214 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -108.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.033019 (E_RNA) where: Base-Base interactions energy: -29.554 where: short stacking energy: -22.968 Base-Backbone interact. energy: -1.028 local terms energy: -77.450940 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -363.712087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712087 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.831 local terms energy: -122.665638 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -370.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701528 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -99.137 Base-Backbone interact. energy: -1.158 local terms energy: -109.549240 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -356.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045533 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.108 local terms energy: -107.380637 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -348.526949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.526949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.526949 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.764 local terms energy: -107.467996 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -314.244136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.244136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.244136 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -91.441 Base-Backbone interact. energy: 0.267 local terms energy: -104.805519 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.193 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -275.659262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.659262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.659262 (E_RNA) where: Base-Base interactions energy: -183.096 where: short stacking energy: -68.804 Base-Backbone interact. energy: -1.572 local terms energy: -90.991881 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -16.016 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -299.361047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.361047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.361047 (E_RNA) where: Base-Base interactions energy: -197.323 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.612 local terms energy: -101.425971 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -214.000246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.000246 (E_RNA) where: Base-Base interactions energy: -122.598 where: short stacking energy: -70.142 Base-Backbone interact. energy: 2.218 local terms energy: -93.619627 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.577 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -119.169268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.169268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.169268 (E_RNA) where: Base-Base interactions energy: -35.168 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.305 local terms energy: -83.696478 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -157.150313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.150313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.150313 (E_RNA) where: Base-Base interactions energy: -77.781 where: short stacking energy: -50.164 Base-Backbone interact. energy: 1.321 local terms energy: -80.689355 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -11.635 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -378.315360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315360 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.707 local terms energy: -110.519788 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -364.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.178466 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.033 local terms energy: -114.135433 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -34.136 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -366.681162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681162 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.193 local terms energy: -116.208423 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -334.104036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.104036 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.405 local terms energy: -108.362623 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -314.140023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.140023 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.650 local terms energy: -89.066371 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -259.330032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.330032 (E_RNA) where: Base-Base interactions energy: -176.858 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.092 local terms energy: -82.379844 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -311.210155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.210155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210155 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.028 local terms energy: -105.698725 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -200.386349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386349 (E_RNA) where: Base-Base interactions energy: -121.111 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.139 local terms energy: -79.136426 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -5.884 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -189.844587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.844587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.844587 (E_RNA) where: Base-Base interactions energy: -108.987 where: short stacking energy: -73.013 Base-Backbone interact. energy: -0.047 local terms energy: -80.810722 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -109.829801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.829801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.829801 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -43.615 Base-Backbone interact. energy: -0.354 local terms energy: -61.838125 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.095 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -386.163758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163758 (E_RNA) where: Base-Base interactions energy: -270.821 where: short stacking energy: -102.551 Base-Backbone interact. energy: -1.049 local terms energy: -114.293525 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -360.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.015964 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -99.389 Base-Backbone interact. energy: -0.878 local terms energy: -102.406080 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -18.525 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -352.008087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.008087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.008087 (E_RNA) where: Base-Base interactions energy: -233.131 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.023 local terms energy: -118.854430 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -33.026 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -329.726678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.726678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726678 (E_RNA) where: Base-Base interactions energy: -231.748 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.884 local terms energy: -97.094991 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -311.711039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.711039 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.305 local terms energy: -107.111086 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -320.127052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.127052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.127052 (E_RNA) where: Base-Base interactions energy: -221.606 where: short stacking energy: -95.342 Base-Backbone interact. energy: 0.214 local terms energy: -98.735035 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -229.748773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.748773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748773 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.675 local terms energy: -92.752961 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -218.745782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.745782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.745782 (E_RNA) where: Base-Base interactions energy: -124.949 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.150 local terms energy: -93.647522 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -212.298187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298187 (E_RNA) where: Base-Base interactions energy: -129.881 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.691 local terms energy: -81.725476 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -120.406733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.406733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.406733 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.200 local terms energy: -76.473791 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -2.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -366.380637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.380637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.380637 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -101.412 Base-Backbone interact. energy: 0.102 local terms energy: -109.279971 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -377.361323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.361323 (E_RNA) where: Base-Base interactions energy: -274.855 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.852 local terms energy: -101.654753 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -336.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.514358 (E_RNA) where: Base-Base interactions energy: -228.854 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.449 local terms energy: -107.211602 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -351.564603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.564603 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.602 local terms energy: -112.502348 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -16.070 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: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -333.420599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420599 (E_RNA) where: Base-Base interactions energy: -224.600 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.706 local terms energy: -108.114649 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -26.324 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -312.945508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.945508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945508 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -87.333 Base-Backbone interact. energy: -2.797 local terms energy: -101.470556 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -223.977523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.977523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.977523 (E_RNA) where: Base-Base interactions energy: -129.201 where: short stacking energy: -71.962 Base-Backbone interact. energy: -0.458 local terms energy: -94.318649 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -222.145378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.145378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145378 (E_RNA) where: Base-Base interactions energy: -141.653 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.556 local terms energy: -79.936277 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -198.370273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.370273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370273 (E_RNA) where: Base-Base interactions energy: -113.801 where: short stacking energy: -59.503 Base-Backbone interact. energy: -0.179 local terms energy: -84.391130 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -5.406 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -116.687863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.687863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.687863 (E_RNA) where: Base-Base interactions energy: -44.717 where: short stacking energy: -43.748 Base-Backbone interact. energy: -0.507 local terms energy: -71.463653 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -374.446044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.446044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.446044 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.295 local terms energy: -116.006122 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.387 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -367.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.938359 (E_RNA) where: Base-Base interactions energy: -255.983 where: short stacking energy: -97.012 Base-Backbone interact. energy: 0.204 local terms energy: -112.159523 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -334.752576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.752576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.752576 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.252 local terms energy: -106.080572 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -329.505126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.505126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.505126 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.215 local terms energy: -116.023387 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -347.640114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.640114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640114 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.115 local terms energy: -112.859427 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -317.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.721035 (E_RNA) where: Base-Base interactions energy: -213.714 where: short stacking energy: -87.558 Base-Backbone interact. energy: 0.412 local terms energy: -104.419288 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -212.773307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773307 (E_RNA) where: Base-Base interactions energy: -126.944 where: short stacking energy: -69.682 Base-Backbone interact. energy: 0.143 local terms energy: -85.972624 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -252.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381206 (E_RNA) where: Base-Base interactions energy: -164.671 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.415 local terms energy: -87.295092 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -237.784595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.784595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.784595 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.104 local terms energy: -83.983046 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -101.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925935 (E_RNA) where: Base-Base interactions energy: -30.050 where: short stacking energy: -30.050 Base-Backbone interact. energy: 1.127 local terms energy: -73.002664 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -363.304339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.304339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304339 (E_RNA) where: Base-Base interactions energy: -250.305 where: short stacking energy: -100.018 Base-Backbone interact. energy: 0.247 local terms energy: -113.245955 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -372.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.517956 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -91.529 Base-Backbone interact. energy: -1.004 local terms energy: -117.897935 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -343.672341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.672341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.672341 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.101 local terms energy: -104.059580 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -341.712227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.712227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.712227 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.651 local terms energy: -112.605668 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -324.776965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776965 (E_RNA) where: Base-Base interactions energy: -221.388 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.074 local terms energy: -103.315154 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -337.446642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.446642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.446642 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -106.098 Base-Backbone interact. energy: -1.306 local terms energy: -106.265354 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -16.636 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -209.745851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745851 (E_RNA) where: Base-Base interactions energy: -113.318 where: short stacking energy: -63.039 Base-Backbone interact. energy: -0.297 local terms energy: -96.131220 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -177.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.811327 (E_RNA) where: Base-Base interactions energy: -108.044 where: short stacking energy: -62.791 Base-Backbone interact. energy: 0.662 local terms energy: -70.429533 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -219.378985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.378985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.378985 (E_RNA) where: Base-Base interactions energy: -128.534 where: short stacking energy: -51.490 Base-Backbone interact. energy: 0.098 local terms energy: -90.943800 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -108.681149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.681149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.681149 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -42.186 Base-Backbone interact. energy: 0.214 local terms energy: -66.709640 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -17.796 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -363.202140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.202140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202140 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.858 local terms energy: -109.452004 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -368.404581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.404581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.404581 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.723 local terms energy: -104.878972 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -361.615280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.615280 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.011 local terms energy: -120.677925 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -339.913015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.913015 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.716 local terms energy: -100.848678 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.061 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -310.566893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.566893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.566893 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.153 local terms energy: -96.417591 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -342.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982986 (E_RNA) where: Base-Base interactions energy: -233.275 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.172 local terms energy: -109.536797 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -215.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.846620 (E_RNA) where: Base-Base interactions energy: -122.824 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.002 local terms energy: -93.019961 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -218.053450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.053450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053450 (E_RNA) where: Base-Base interactions energy: -145.931 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.486 local terms energy: -71.636456 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -3.634 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -184.243774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.243774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.243774 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -49.770 Base-Backbone interact. energy: -0.263 local terms energy: -68.559953 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -102.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.128997 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -25.458 Base-Backbone interact. energy: -0.233 local terms energy: -66.743679 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -373.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.457897 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.331 local terms energy: -115.297172 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.105 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -355.194786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.194786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.194786 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -104.902 Base-Backbone interact. energy: 0.327 local terms energy: -101.759477 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.540 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -340.158281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158281 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -100.631 Base-Backbone interact. energy: -1.422 local terms energy: -107.204038 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.627 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -332.496514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.496514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.496514 (E_RNA) where: Base-Base interactions energy: -225.855 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.020 local terms energy: -106.622465 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -329.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.496663 (E_RNA) where: Base-Base interactions energy: -229.698 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.048 local terms energy: -99.846589 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.652 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -315.246071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.246071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.246071 (E_RNA) where: Base-Base interactions energy: -204.375 where: short stacking energy: -93.991 Base-Backbone interact. energy: 1.376 local terms energy: -112.247402 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -261.779479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.779479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.779479 (E_RNA) where: Base-Base interactions energy: -173.956 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.088 local terms energy: -87.734617 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.207 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -185.829322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.829322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.829322 (E_RNA) where: Base-Base interactions energy: -111.655 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.185 local terms energy: -73.988545 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -16.971 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -117.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.838235 (E_RNA) where: Base-Base interactions energy: -44.378 where: short stacking energy: -21.448 Base-Backbone interact. energy: -0.540 local terms energy: -72.920116 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -122.277128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.277128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.277128 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.184 local terms energy: -65.223919 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -378.769188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.769188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.769188 (E_RNA) where: Base-Base interactions energy: -269.250 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.012 local terms energy: -109.506990 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -361.831841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.831841 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -107.813 Base-Backbone interact. energy: -1.399 local terms energy: -107.804066 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -354.433563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.433563 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.744 local terms energy: -108.040077 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -329.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.409209 (E_RNA) where: Base-Base interactions energy: -216.894 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.122 local terms energy: -112.392687 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -331.078088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.078088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078088 (E_RNA) where: Base-Base interactions energy: -216.530 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.330 local terms energy: -114.217984 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.481 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -304.609440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609440 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -79.567 Base-Backbone interact. energy: -0.255 local terms energy: -106.695036 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -289.706419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.706419 (E_RNA) where: Base-Base interactions energy: -199.391 where: short stacking energy: -88.075 Base-Backbone interact. energy: -1.039 local terms energy: -89.275881 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -203.474952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474952 (E_RNA) where: Base-Base interactions energy: -125.649 where: short stacking energy: -69.595 Base-Backbone interact. energy: -1.200 local terms energy: -76.625901 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -132.172394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.172394 (E_RNA) where: Base-Base interactions energy: -61.288 where: short stacking energy: -55.521 Base-Backbone interact. energy: -0.258 local terms energy: -70.626200 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -119.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.464574 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.149 local terms energy: -79.979722 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -386.899720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.899720 (E_RNA) where: Base-Base interactions energy: -274.803 where: short stacking energy: -92.347 Base-Backbone interact. energy: -2.080 local terms energy: -110.015786 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -362.423599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.423599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.423599 (E_RNA) where: Base-Base interactions energy: -249.683 where: short stacking energy: -110.690 Base-Backbone interact. energy: 0.283 local terms energy: -113.023771 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -352.380426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.380426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.380426 (E_RNA) where: Base-Base interactions energy: -243.556 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.102 local terms energy: -108.722435 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -343.950519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.950519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950519 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.395 local terms energy: -110.072098 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -313.971671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.971671 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -92.913 Base-Backbone interact. energy: 0.982 local terms energy: -98.859454 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -307.451647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.451647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.451647 (E_RNA) where: Base-Base interactions energy: -202.817 where: short stacking energy: -88.947 Base-Backbone interact. energy: -1.581 local terms energy: -103.053788 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -195.004613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.004613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.004613 (E_RNA) where: Base-Base interactions energy: -109.691 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.182 local terms energy: -85.131635 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -11.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -263.617107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.617107 (E_RNA) where: Base-Base interactions energy: -166.921 where: short stacking energy: -74.585 Base-Backbone interact. energy: -0.906 local terms energy: -95.790043 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -118.244781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244781 (E_RNA) where: Base-Base interactions energy: -62.107 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.160 local terms energy: -55.977802 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: 0.564 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -137.011350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.011350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.011350 (E_RNA) where: Base-Base interactions energy: -70.430 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.364 local terms energy: -66.216551 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -4.434 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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -380.299185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299185 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.733 local terms energy: -109.052573 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -348.637308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.637308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.637308 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -113.178 Base-Backbone interact. energy: 0.949 local terms energy: -99.649214 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -347.727927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.727927 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -92.440 Base-Backbone interact. energy: 0.323 local terms energy: -97.310504 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -352.591342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.591342 (E_RNA) where: Base-Base interactions energy: -233.973 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.083 local terms energy: -118.535603 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.217 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: 241 Temperature: 1.100000 Total energy: -326.335507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.335507 (E_RNA) where: Base-Base interactions energy: -227.823 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.385 local terms energy: -98.127427 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.991 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -311.917486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.917486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.917486 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -94.673 Base-Backbone interact. energy: 0.481 local terms energy: -100.707250 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -218.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.214424 (E_RNA) where: Base-Base interactions energy: -123.047 where: short stacking energy: -72.028 Base-Backbone interact. energy: -0.044 local terms energy: -95.123621 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -285.674670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.674670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.674670 (E_RNA) where: Base-Base interactions energy: -191.833 where: short stacking energy: -73.745 Base-Backbone interact. energy: -0.259 local terms energy: -93.582459 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -116.726551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.726551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.726551 (E_RNA) where: Base-Base interactions energy: -41.435 where: short stacking energy: -40.538 Base-Backbone interact. energy: -0.039 local terms energy: -75.253165 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -134.926814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.926814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926814 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.229 local terms energy: -64.873565 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -2.581 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -377.634305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.634305 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.359 local terms energy: -114.580211 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -352.061064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.061064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.061064 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -96.324 Base-Backbone interact. energy: -1.055 local terms energy: -109.122269 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -17.225 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -363.429818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.429818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429818 (E_RNA) where: Base-Base interactions energy: -247.915 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.312 local terms energy: -115.203187 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.137 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -346.213664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.213664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.213664 (E_RNA) where: Base-Base interactions energy: -242.477 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.643 local terms energy: -103.093935 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -23.427 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -337.476738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.476738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.476738 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.814 local terms energy: -115.922087 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -28.034 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -326.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.235426 (E_RNA) where: Base-Base interactions energy: -227.082 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.011 local terms energy: -99.142754 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.753 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -293.183019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.183019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.183019 (E_RNA) where: Base-Base interactions energy: -190.238 where: short stacking energy: -72.533 Base-Backbone interact. energy: -1.737 local terms energy: -101.208062 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.370 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -205.579190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.579190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.579190 (E_RNA) where: Base-Base interactions energy: -128.166 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.333 local terms energy: -77.080311 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -16.627 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -118.658619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.658619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.658619 (E_RNA) where: Base-Base interactions energy: -53.497 where: short stacking energy: -48.286 Base-Backbone interact. energy: 0.161 local terms energy: -65.322499 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -141.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.298433 (E_RNA) where: Base-Base interactions energy: -65.895 where: short stacking energy: -41.289 Base-Backbone interact. energy: -0.931 local terms energy: -74.472547 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -386.378904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378904 (E_RNA) where: Base-Base interactions energy: -263.612 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.378 local terms energy: -122.388846 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -372.795124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.795124 (E_RNA) where: Base-Base interactions energy: -249.083 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.236 local terms energy: -123.476213 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -341.670952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.670952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.670952 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.553 local terms energy: -106.965373 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -353.008606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.008606 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.226 local terms energy: -110.984861 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -22.411 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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -317.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.253245 (E_RNA) where: Base-Base interactions energy: -215.806 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.006 local terms energy: -101.440587 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -17.637 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: 243 Temperature: 1.150000 Total energy: -290.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.708136 (E_RNA) where: Base-Base interactions energy: -187.563 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.450 local terms energy: -102.695080 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -326.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848190 (E_RNA) where: Base-Base interactions energy: -220.886 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.486 local terms energy: -105.476127 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -31.082 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -134.560470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.560470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.560470 (E_RNA) where: Base-Base interactions energy: -48.107 where: short stacking energy: -48.107 Base-Backbone interact. energy: 1.099 local terms energy: -87.552776 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -181.587057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.587057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.587057 (E_RNA) where: Base-Base interactions energy: -101.055 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.059 local terms energy: -80.472582 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -132.308358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.308358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.308358 (E_RNA) where: Base-Base interactions energy: -58.789 where: short stacking energy: -40.224 Base-Backbone interact. energy: 0.033 local terms energy: -73.551454 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -383.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.310669 (E_RNA) where: Base-Base interactions energy: -269.779 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.825 local terms energy: -112.706837 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -360.298371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.298371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.298371 (E_RNA) where: Base-Base interactions energy: -245.065 where: short stacking energy: -107.191 Base-Backbone interact. energy: 0.106 local terms energy: -115.340103 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -351.873884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.873884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873884 (E_RNA) where: Base-Base interactions energy: -249.105 where: short stacking energy: -91.644 Base-Backbone interact. energy: 0.401 local terms energy: -103.169067 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -337.327777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.327777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.327777 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -86.027 Base-Backbone interact. energy: -1.216 local terms energy: -101.133786 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -329.967982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.967982 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.596 local terms energy: -104.704191 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -322.813882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.813882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.813882 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -91.361 Base-Backbone interact. energy: -0.198 local terms energy: -91.427567 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -311.888110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.888110 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -88.040 Base-Backbone interact. energy: 0.140 local terms energy: -97.587400 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -131.528670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.528670 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.106 local terms energy: -84.665107 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -122.926202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.926202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.926202 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -46.547 Base-Backbone interact. energy: 0.022 local terms energy: -63.930617 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -9.439 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: 244 Temperature: 1.350000 Total energy: -118.691097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.691097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.691097 (E_RNA) where: Base-Base interactions energy: -55.107 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.226 local terms energy: -63.358759 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -3.721 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -378.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.956686 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.729 local terms energy: -114.299596 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -28.321 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -374.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.590337 (E_RNA) where: Base-Base interactions energy: -248.895 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.626 local terms energy: -125.069289 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -351.386462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.386462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.386462 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.923 local terms energy: -110.788776 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -343.028392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.028392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.028392 (E_RNA) where: Base-Base interactions energy: -223.491 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.615 local terms energy: -118.921891 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -339.766464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.766464 (E_RNA) where: Base-Base interactions energy: -234.801 where: short stacking energy: -97.646 Base-Backbone interact. energy: -1.679 local terms energy: -103.286601 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -342.476912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.476912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.476912 (E_RNA) where: Base-Base interactions energy: -234.987 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.095 local terms energy: -107.395229 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -314.924221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.924221 (E_RNA) where: Base-Base interactions energy: -210.564 where: short stacking energy: -73.082 Base-Backbone interact. energy: 0.021 local terms energy: -104.381138 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -122.375555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.375555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.375555 (E_RNA) where: Base-Base interactions energy: -52.069 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.116 local terms energy: -70.189720 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -145.768923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.768923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.768923 (E_RNA) where: Base-Base interactions energy: -72.160 where: short stacking energy: -52.320 Base-Backbone interact. energy: -0.177 local terms energy: -73.432016 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -160.103453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.103453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.103453 (E_RNA) where: Base-Base interactions energy: -82.471 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.631 local terms energy: -77.001267 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -2.540 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -378.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.201968 (E_RNA) where: Base-Base interactions energy: -269.411 where: short stacking energy: -104.844 Base-Backbone interact. energy: -0.491 local terms energy: -108.300074 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -362.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.339470 (E_RNA) where: Base-Base interactions energy: -249.685 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.010 local terms energy: -112.644372 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -367.782256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.782256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.782256 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.447 local terms energy: -105.598225 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -346.048821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.048821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.048821 (E_RNA) where: Base-Base interactions energy: -230.745 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.334 local terms energy: -114.969859 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.697 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -334.578408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.578408 (E_RNA) where: Base-Base interactions energy: -229.476 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.160 local terms energy: -104.941760 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.955 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -328.644884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.644884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.644884 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.155 local terms energy: -100.394357 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -293.993180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.993180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.993180 (E_RNA) where: Base-Base interactions energy: -207.557 where: short stacking energy: -76.729 Base-Backbone interact. energy: 0.548 local terms energy: -86.983972 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -122.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.818161 (E_RNA) where: Base-Base interactions energy: -47.725 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.841 local terms energy: -74.252109 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.253 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -230.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931528 (E_RNA) where: Base-Base interactions energy: -154.744 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.127 local terms energy: -76.059737 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -130.917928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.917928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.917928 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -41.698 Base-Backbone interact. energy: 0.005 local terms energy: -62.353008 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -11.545 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -376.327762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327762 (E_RNA) where: Base-Base interactions energy: -270.432 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.743 local terms energy: -105.153075 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -20.455 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -356.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330950 (E_RNA) where: Base-Base interactions energy: -247.499 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.104 local terms energy: -108.727972 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -351.655347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655347 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.017 local terms energy: -115.863055 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -334.557740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.557740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.557740 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.185 local terms energy: -118.172906 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -17.386 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -330.534335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.534335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534335 (E_RNA) where: Base-Base interactions energy: -227.039 where: short stacking energy: -102.925 Base-Backbone interact. energy: 0.114 local terms energy: -103.609013 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -314.635141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.635141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635141 (E_RNA) where: Base-Base interactions energy: -212.867 where: short stacking energy: -73.234 Base-Backbone interact. energy: -1.139 local terms energy: -100.628844 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -21.447 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: 247 Temperature: 1.200000 Total energy: -311.198769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.198769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.198769 (E_RNA) where: Base-Base interactions energy: -211.256 where: short stacking energy: -86.456 Base-Backbone interact. energy: -0.236 local terms energy: -99.706746 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -244.860607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.860607 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -77.807 Base-Backbone interact. energy: 0.495 local terms energy: -86.364935 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -122.810675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.810675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.810675 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.478 local terms energy: -69.392437 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -147.278817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.278817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.278817 (E_RNA) where: Base-Base interactions energy: -86.883 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.131 local terms energy: -60.264801 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -376.203694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.203694 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.688 local terms energy: -106.018099 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -367.502853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502853 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.186 local terms energy: -114.050377 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -27.375 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -352.499484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.499484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499484 (E_RNA) where: Base-Base interactions energy: -243.808 where: short stacking energy: -107.770 Base-Backbone interact. energy: -1.163 local terms energy: -107.528081 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -330.354838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.354838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354838 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.233 local terms energy: -110.810626 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -337.622980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.622980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.622980 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -90.126 Base-Backbone interact. energy: 0.149 local terms energy: -107.445244 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -314.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.745198 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.365 local terms energy: -93.411737 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -304.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895315 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.277 local terms energy: -89.828631 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.213 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -235.527986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527986 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -75.645 Base-Backbone interact. energy: -0.271 local terms energy: -85.445218 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -216.319816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.319816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.319816 (E_RNA) where: Base-Base interactions energy: -131.790 where: short stacking energy: -49.055 Base-Backbone interact. energy: -1.656 local terms energy: -82.873466 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -124.459577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.459577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.459577 (E_RNA) where: Base-Base interactions energy: -56.762 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.146 local terms energy: -67.551739 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -377.117875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.117875 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.679 local terms energy: -118.805204 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -362.206010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.206010 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.127 local terms energy: -105.393538 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.084 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -350.030506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.030506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.030506 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.062 local terms energy: -119.654666 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -345.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.551406 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -112.202 Base-Backbone interact. energy: -0.005 local terms energy: -119.655720 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -33.443 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: 249 Temperature: 1.100000 Total energy: -349.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.838051 (E_RNA) where: Base-Base interactions energy: -236.713 where: short stacking energy: -107.138 Base-Backbone interact. energy: 0.765 local terms energy: -113.890183 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -312.990094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.990094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.990094 (E_RNA) where: Base-Base interactions energy: -209.128 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.278 local terms energy: -103.584094 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.689 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -302.347265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.347265 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -78.171 Base-Backbone interact. energy: -0.169 local terms energy: -92.552504 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -229.339840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339840 (E_RNA) where: Base-Base interactions energy: -140.020 where: short stacking energy: -74.218 Base-Backbone interact. energy: -0.521 local terms energy: -88.799104 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -188.267893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.267893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.267893 (E_RNA) where: Base-Base interactions energy: -113.555 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.260 local terms energy: -74.452887 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -116.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.915339 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -46.120 Base-Backbone interact. energy: -0.063 local terms energy: -70.732590 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -378.381347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.381347 (E_RNA) where: Base-Base interactions energy: -268.829 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.900 local terms energy: -108.652179 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.542 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -360.340095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340095 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -96.166 Base-Backbone interact. energy: 1.028 local terms energy: -107.401873 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -352.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.751960 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.894 local terms energy: -116.103932 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -343.968564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.968564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.968564 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -108.680 Base-Backbone interact. energy: 0.473 local terms energy: -113.614020 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -330.030300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.030300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.030300 (E_RNA) where: Base-Base interactions energy: -225.091 where: short stacking energy: -106.177 Base-Backbone interact. energy: -0.241 local terms energy: -104.699129 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -337.206142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.206142 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.472 local terms energy: -112.389096 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -297.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435956 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -86.694 Base-Backbone interact. energy: 0.741 local terms energy: -86.127444 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -256.772979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772979 (E_RNA) where: Base-Base interactions energy: -166.302 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.572 local terms energy: -89.898980 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -182.277763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.277763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.277763 (E_RNA) where: Base-Base interactions energy: -97.508 where: short stacking energy: -48.318 Base-Backbone interact. energy: -0.309 local terms energy: -84.460680 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -137.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.451349 (E_RNA) where: Base-Base interactions energy: -62.696 where: short stacking energy: -43.174 Base-Backbone interact. energy: 0.224 local terms energy: -74.979232 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -372.930316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.930316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.930316 (E_RNA) where: Base-Base interactions energy: -264.202 where: short stacking energy: -100.800 Base-Backbone interact. energy: -0.443 local terms energy: -108.285513 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.551 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -363.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418803 (E_RNA) where: Base-Base interactions energy: -256.558 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.100 local terms energy: -106.760641 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -347.578836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578836 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -111.918 Base-Backbone interact. energy: -1.038 local terms energy: -118.544938 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -337.880736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.880736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880736 (E_RNA) where: Base-Base interactions energy: -234.276 where: short stacking energy: -108.285 Base-Backbone interact. energy: -2.581 local terms energy: -101.023749 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -15.245 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -335.279442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.279442 (E_RNA) where: Base-Base interactions energy: -231.257 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.858 local terms energy: -103.164726 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -33.465 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: 251 Temperature: 1.150000 Total energy: -316.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.685315 (E_RNA) where: Base-Base interactions energy: -212.918 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.370 local terms energy: -103.397326 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -284.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118529 (E_RNA) where: Base-Base interactions energy: -193.340 where: short stacking energy: -86.731 Base-Backbone interact. energy: 0.107 local terms energy: -90.885170 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -238.548563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.548563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.548563 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -74.346 Base-Backbone interact. energy: -0.984 local terms energy: -86.938028 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -16.703 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -161.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321344 (E_RNA) where: Base-Base interactions energy: -78.911 where: short stacking energy: -42.200 Base-Backbone interact. energy: -0.332 local terms energy: -82.078220 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -153.387739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.387739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.387739 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -53.953 Base-Backbone interact. energy: -0.264 local terms energy: -65.101298 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -8.942 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -384.164427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.164427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.164427 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.385 local terms energy: -115.132486 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -25.430 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -354.785434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.785434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.785434 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.182 local terms energy: -105.808199 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -16.304 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -337.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.121036 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -105.076 Base-Backbone interact. energy: -0.603 local terms energy: -110.109617 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.561 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: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -340.764303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764303 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -103.071 Base-Backbone interact. energy: -0.131 local terms energy: -109.643973 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -312.635337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.635337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.635337 (E_RNA) where: Base-Base interactions energy: -204.692 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.178 local terms energy: -107.764919 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -328.579424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.579424 (E_RNA) where: Base-Base interactions energy: -218.029 where: short stacking energy: -97.838 Base-Backbone interact. energy: 0.216 local terms energy: -110.766360 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -281.201204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.201204 (E_RNA) where: Base-Base interactions energy: -186.451 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.046 local terms energy: -94.704106 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -244.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.254991 (E_RNA) where: Base-Base interactions energy: -160.002 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.412 local terms energy: -83.840909 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -128.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357916 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.168 local terms energy: -72.387272 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -141.661029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.661029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.661029 (E_RNA) where: Base-Base interactions energy: -66.883 where: short stacking energy: -39.445 Base-Backbone interact. energy: -0.242 local terms energy: -74.536426 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -365.428416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428416 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -101.080 Base-Backbone interact. energy: -1.600 local terms energy: -96.215684 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -350.720750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.720750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.720750 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.581 local terms energy: -111.638687 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -354.847895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.847895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.847895 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -101.601 Base-Backbone interact. energy: 0.800 local terms energy: -119.057142 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -29.741 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -342.462763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462763 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.001 local terms energy: -110.899242 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -306.257743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.257743 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -107.250 Base-Backbone interact. energy: -0.529 local terms energy: -90.060002 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -287.119087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.119087 (E_RNA) where: Base-Base interactions energy: -188.797 where: short stacking energy: -76.959 Base-Backbone interact. energy: 2.784 local terms energy: -101.106700 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -19.088 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -279.892468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.892468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892468 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.168 local terms energy: -82.133771 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -19.810 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -253.522518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.522518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.522518 (E_RNA) where: Base-Base interactions energy: -162.044 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.125 local terms energy: -91.353785 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -117.468019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.468019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468019 (E_RNA) where: Base-Base interactions energy: -58.399 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.156 local terms energy: -58.913287 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -2.693 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -119.073545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.073545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.073545 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.524 local terms energy: -78.913651 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -8.772 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -365.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459111 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -101.138 Base-Backbone interact. energy: 0.048 local terms energy: -115.247395 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -19.094 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -371.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897014 (E_RNA) where: Base-Base interactions energy: -248.647 where: short stacking energy: -98.399 Base-Backbone interact. energy: -0.758 local terms energy: -122.492545 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.888 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -357.328914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328914 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.364 local terms energy: -109.955303 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -337.778198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778198 (E_RNA) where: Base-Base interactions energy: -226.511 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.545 local terms energy: -110.722056 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -330.910761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910761 (E_RNA) where: Base-Base interactions energy: -224.068 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.134 local terms energy: -106.708554 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -25.887 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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -288.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131933 (E_RNA) where: Base-Base interactions energy: -193.208 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.427 local terms energy: -94.497053 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -16.954 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: 254 Temperature: 1.200000 Total energy: -282.210596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.210596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.210596 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.174 local terms energy: -93.463685 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -15.218 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -246.831407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.831407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.831407 (E_RNA) where: Base-Base interactions energy: -163.195 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.395 local terms energy: -83.241112 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -15.048 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -135.143184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.143184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.143184 (E_RNA) where: Base-Base interactions energy: -54.247 where: short stacking energy: -48.041 Base-Backbone interact. energy: 1.400 local terms energy: -82.295523 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -106.239431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.239431 (E_RNA) where: Base-Base interactions energy: -35.584 where: short stacking energy: -35.584 Base-Backbone interact. energy: 1.284 local terms energy: -71.938786 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -369.072795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.072795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072795 (E_RNA) where: Base-Base interactions energy: -247.958 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.620 local terms energy: -120.494936 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.591 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -354.903976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.903976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.903976 (E_RNA) where: Base-Base interactions energy: -254.139 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.352 local terms energy: -100.413618 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -366.964947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.964947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.964947 (E_RNA) where: Base-Base interactions energy: -248.665 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.249 local terms energy: -118.051094 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -323.298424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.298424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.298424 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.109 local terms energy: -103.488937 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -323.766581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.766581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.766581 (E_RNA) where: Base-Base interactions energy: -211.048 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.017 local terms energy: -112.701723 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.358 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -290.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.577648 (E_RNA) where: Base-Base interactions energy: -197.229 where: short stacking energy: -87.510 Base-Backbone interact. energy: 0.562 local terms energy: -93.911111 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.217 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -278.312995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.312995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.312995 (E_RNA) where: Base-Base interactions energy: -188.115 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.122 local terms energy: -90.075811 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -261.129824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.129824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.129824 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -79.636 Base-Backbone interact. energy: 0.530 local terms energy: -86.638541 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -13.786 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -120.223645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.223645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.223645 (E_RNA) where: Base-Base interactions energy: -53.993 where: short stacking energy: -42.979 Base-Backbone interact. energy: 1.297 local terms energy: -67.527444 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -131.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.689919 (E_RNA) where: Base-Base interactions energy: -60.722 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.683 local terms energy: -70.285538 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -376.682148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.682148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.682148 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.623 local terms energy: -114.523913 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.180 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -371.942500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.942500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.942500 (E_RNA) where: Base-Base interactions energy: -263.117 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.117 local terms energy: -108.708483 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -357.043929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.043929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.043929 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.742 local terms energy: -115.437392 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -332.702279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.702279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.702279 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -88.155 Base-Backbone interact. energy: -1.785 local terms energy: -100.177659 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -297.984863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.984863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.984863 (E_RNA) where: Base-Base interactions energy: -197.213 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.415 local terms energy: -100.356592 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -319.847382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.847382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847382 (E_RNA) where: Base-Base interactions energy: -220.942 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.093 local terms energy: -98.812508 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -307.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.745079 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.230 local terms energy: -107.334868 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -21.137 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -251.523487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.523487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.523487 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.586 local terms energy: -80.840472 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -135.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.651326 (E_RNA) where: Base-Base interactions energy: -69.866 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.289 local terms energy: -65.496300 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -4.771 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -125.391652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.391652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.391652 (E_RNA) where: Base-Base interactions energy: -45.949 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.070 local terms energy: -79.373157 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -372.022876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.022876 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.689 local terms energy: -114.465974 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -352.956429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.956429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.956429 (E_RNA) where: Base-Base interactions energy: -238.987 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.054 local terms energy: -113.915623 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.682 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: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -355.419436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.419436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.419436 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -92.158 Base-Backbone interact. energy: -0.650 local terms energy: -107.873221 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -313.700355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700355 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -97.755 Base-Backbone interact. energy: -1.426 local terms energy: -101.342145 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -322.052414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.052414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.052414 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.800 local terms energy: -101.965170 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -315.443845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.443845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.443845 (E_RNA) where: Base-Base interactions energy: -211.733 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.082 local terms energy: -103.628245 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -20.166 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: 257 Temperature: 1.200000 Total energy: -299.725585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.725585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.725585 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.064 local terms energy: -90.071322 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -17.477 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: 257 Temperature: 1.250000 Total energy: -264.618601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.618601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.618601 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.619 local terms energy: -90.269741 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -124.390920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.390920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.390920 (E_RNA) where: Base-Base interactions energy: -57.237 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.849 local terms energy: -66.304712 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -122.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.215001 (E_RNA) where: Base-Base interactions energy: -56.010 where: short stacking energy: -42.971 Base-Backbone interact. energy: 0.725 local terms energy: -66.930619 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -361.042126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.042126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.042126 (E_RNA) where: Base-Base interactions energy: -241.231 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.085 local terms energy: -119.726129 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -33.394 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -377.758242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.758242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.758242 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -96.404 Base-Backbone interact. energy: -3.849 local terms energy: -118.861386 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -318.620990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.620990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.620990 (E_RNA) where: Base-Base interactions energy: -220.175 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.860 local terms energy: -97.586332 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -344.856684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.856684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.856684 (E_RNA) where: Base-Base interactions energy: -243.094 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.393 local terms energy: -101.369726 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -322.129363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.129363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.129363 (E_RNA) where: Base-Base interactions energy: -219.086 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.146 local terms energy: -102.897459 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -308.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769336 (E_RNA) where: Base-Base interactions energy: -205.282 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.205 local terms energy: -103.282928 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.763 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -250.524011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.524011 (E_RNA) where: Base-Base interactions energy: -152.047 where: short stacking energy: -74.644 Base-Backbone interact. energy: -0.068 local terms energy: -98.409074 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.400 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -301.188731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.188731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188731 (E_RNA) where: Base-Base interactions energy: -217.365 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.090 local terms energy: -83.733977 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -144.513135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.513135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.513135 (E_RNA) where: Base-Base interactions energy: -71.671 where: short stacking energy: -52.509 Base-Backbone interact. energy: -0.102 local terms energy: -72.740249 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -10.163 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -122.792569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.792569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.792569 (E_RNA) where: Base-Base interactions energy: -46.077 where: short stacking energy: -44.290 Base-Backbone interact. energy: -1.265 local terms energy: -75.450498 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -356.685551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685551 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.822 local terms energy: -116.207870 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -368.231418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.231418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231418 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -90.031 Base-Backbone interact. energy: -0.410 local terms energy: -113.143424 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -332.389199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389199 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.216 local terms energy: -103.421790 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.366 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -351.981712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.981712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.981712 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.215 local terms energy: -105.439606 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -10.942 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -319.591540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.591540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.591540 (E_RNA) where: Base-Base interactions energy: -218.804 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.284 local terms energy: -100.503683 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -26.462 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -325.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151754 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.118 local terms energy: -103.786747 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -254.993858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.993858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993858 (E_RNA) where: Base-Base interactions energy: -164.295 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.588 local terms energy: -90.110496 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -13.964 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -300.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.315147 (E_RNA) where: Base-Base interactions energy: -195.474 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.286 local terms energy: -104.554600 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -113.750183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.750183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.750183 (E_RNA) where: Base-Base interactions energy: -52.706 where: short stacking energy: -36.964 Base-Backbone interact. energy: -0.144 local terms energy: -60.899950 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -108.226957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.226957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.226957 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.280 local terms energy: -64.197491 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -381.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.695029 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -98.919 Base-Backbone interact. energy: -0.707 local terms energy: -116.079186 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -353.021630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.021630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.021630 (E_RNA) where: Base-Base interactions energy: -236.583 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.290 local terms energy: -116.148781 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -359.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598962 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.134 local terms energy: -99.322231 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -314.453964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453964 (E_RNA) where: Base-Base interactions energy: -209.216 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.525 local terms energy: -104.712480 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -323.695533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.695533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.695533 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.932 local terms energy: -96.069406 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -321.828708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.828708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.828708 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.040 local terms energy: -98.942037 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.248 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -288.414459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.414459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414459 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.249 local terms energy: -92.833335 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -249.514363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.514363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.514363 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.691 local terms energy: -99.231907 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.702 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -144.196128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.196128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.196128 (E_RNA) where: Base-Base interactions energy: -62.732 where: short stacking energy: -41.002 Base-Backbone interact. energy: -0.510 local terms energy: -80.953839 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -12.317 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -110.833650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.833650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.833650 (E_RNA) where: Base-Base interactions energy: -54.965 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.110 local terms energy: -55.759282 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: 4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -373.566641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.566641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.566641 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -105.334 Base-Backbone interact. energy: -1.155 local terms energy: -110.946808 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -11.494 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -363.006466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.006466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.006466 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -103.436 Base-Backbone interact. energy: 1.309 local terms energy: -111.117174 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -354.971833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.971833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.971833 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.016 local terms energy: -118.921210 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -359.176086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176086 (E_RNA) where: Base-Base interactions energy: -247.957 where: short stacking energy: -117.037 Base-Backbone interact. energy: -0.035 local terms energy: -111.183733 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.286 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -305.446197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.446197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446197 (E_RNA) where: Base-Base interactions energy: -198.243 where: short stacking energy: -77.940 Base-Backbone interact. energy: -1.297 local terms energy: -105.906093 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -321.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589597 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -90.864 Base-Backbone interact. energy: -1.360 local terms energy: -104.972660 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -24.235 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: 261 Temperature: 1.200000 Total energy: -291.478847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.478847 (E_RNA) where: Base-Base interactions energy: -208.238 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.422 local terms energy: -82.818888 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -16.990 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -252.345630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.345630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.345630 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.649 local terms energy: -99.491375 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -122.909195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.909195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.909195 (E_RNA) where: Base-Base interactions energy: -47.252 where: short stacking energy: -46.872 Base-Backbone interact. energy: 0.577 local terms energy: -76.234209 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -146.484286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.484286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.484286 (E_RNA) where: Base-Base interactions energy: -81.395 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.959 local terms energy: -64.129481 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -374.392840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.392840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.392840 (E_RNA) where: Base-Base interactions energy: -257.949 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.313 local terms energy: -116.131424 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -359.104950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104950 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -95.933 Base-Backbone interact. energy: -1.007 local terms energy: -107.479833 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -345.557801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.557801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.557801 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.428 local terms energy: -124.342383 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -338.572198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.572198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.572198 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.302 local terms energy: -113.172899 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -332.900133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.900133 (E_RNA) where: Base-Base interactions energy: -229.437 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.180 local terms energy: -103.282560 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -304.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.890944 (E_RNA) where: Base-Base interactions energy: -208.760 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.210 local terms energy: -95.921075 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -6.894 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -292.138178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138178 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.131 local terms energy: -93.974624 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -250.151754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.151754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.151754 (E_RNA) where: Base-Base interactions energy: -156.774 where: short stacking energy: -79.794 Base-Backbone interact. energy: -0.001 local terms energy: -93.376970 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -183.348760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.348760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.348760 (E_RNA) where: Base-Base interactions energy: -107.134 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.145 local terms energy: -76.069683 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -116.728385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.728385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.728385 (E_RNA) where: Base-Base interactions energy: -46.582 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.393 local terms energy: -69.753349 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -7.998 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -378.482554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.482554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.482554 (E_RNA) where: Base-Base interactions energy: -262.593 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.424 local terms energy: -115.465112 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -359.849108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.849108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.849108 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.323 local terms energy: -106.847740 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.941 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -335.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.732352 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -100.284 Base-Backbone interact. energy: -0.128 local terms energy: -105.283196 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -356.224476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224476 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.072 local terms energy: -120.440717 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -34.407 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -321.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.887940 (E_RNA) where: Base-Base interactions energy: -210.668 where: short stacking energy: -94.336 Base-Backbone interact. energy: -0.112 local terms energy: -111.107631 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.944 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -292.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.925810 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.678 local terms energy: -99.186570 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -295.100755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.100755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.100755 (E_RNA) where: Base-Base interactions energy: -199.179 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.235 local terms energy: -95.686648 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.526 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -257.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.410722 (E_RNA) where: Base-Base interactions energy: -159.229 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.073 local terms energy: -98.108729 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.087 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -172.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.628960 (E_RNA) where: Base-Base interactions energy: -98.748 where: short stacking energy: -57.515 Base-Backbone interact. energy: 0.599 local terms energy: -74.479473 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -117.533583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.533583 (E_RNA) where: Base-Base interactions energy: -49.932 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.141 local terms energy: -67.461285 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -382.310571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310571 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.349 local terms energy: -116.574384 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -365.302841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.302841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.302841 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.159 local terms energy: -113.716894 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -351.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.341123 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.220 local terms energy: -115.851597 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -323.591293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.591293 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -98.829 Base-Backbone interact. energy: -0.009 local terms energy: -98.982748 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -309.082828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.082828 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -97.795 Base-Backbone interact. energy: 0.024 local terms energy: -92.579178 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -281.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771058 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.603 local terms energy: -99.958139 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -13.822 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -251.014350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.014350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.014350 (E_RNA) where: Base-Base interactions energy: -162.197 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.208 local terms energy: -88.609855 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -252.439933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.439933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.439933 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -76.293 Base-Backbone interact. energy: -1.180 local terms energy: -84.763510 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -14.743 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -151.194141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.194141 (E_RNA) where: Base-Base interactions energy: -69.679 where: short stacking energy: -48.194 Base-Backbone interact. energy: 0.575 local terms energy: -82.090443 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -7.363 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -122.647559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.647559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.647559 (E_RNA) where: Base-Base interactions energy: -68.413 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.618 local terms energy: -53.617153 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: 5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -383.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.795814 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -103.553 Base-Backbone interact. energy: -2.078 local terms energy: -112.848538 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -362.770564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770564 (E_RNA) where: Base-Base interactions energy: -244.014 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.458 local terms energy: -118.298211 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -31.579 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: 265 Temperature: 1.000000 Total energy: -359.887367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.887367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887367 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.734 local terms energy: -106.853292 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.389 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -340.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136947 (E_RNA) where: Base-Base interactions energy: -225.459 where: short stacking energy: -94.802 Base-Backbone interact. energy: -2.699 local terms energy: -111.978477 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -317.423054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.423054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.423054 (E_RNA) where: Base-Base interactions energy: -216.253 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.478 local terms energy: -100.691974 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -25.997 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -289.174784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.174784 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.088 local terms energy: -97.957260 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -264.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.354143 (E_RNA) where: Base-Base interactions energy: -156.347 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.623 local terms energy: -107.383623 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -270.436034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.436034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.436034 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -75.788 Base-Backbone interact. energy: 0.565 local terms energy: -92.033152 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -141.370719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.370719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.370719 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.320 local terms energy: -83.836349 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -16.933 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -115.699617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.699617 (E_RNA) where: Base-Base interactions energy: -46.315 where: short stacking energy: -39.783 Base-Backbone interact. energy: 0.080 local terms energy: -69.464920 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -374.108890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.108890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.108890 (E_RNA) where: Base-Base interactions energy: -248.567 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.025 local terms energy: -125.516503 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -355.695777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.695777 (E_RNA) where: Base-Base interactions energy: -246.194 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.360 local terms energy: -109.141427 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -21.851 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -342.242836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.242836 (E_RNA) where: Base-Base interactions energy: -226.262 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.398 local terms energy: -115.582687 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -350.972123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.972123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.972123 (E_RNA) where: Base-Base interactions energy: -244.146 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.270 local terms energy: -106.555701 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -11.477 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -334.668428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.668428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668428 (E_RNA) where: Base-Base interactions energy: -223.406 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.025 local terms energy: -111.236932 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -294.530412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.530412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.530412 (E_RNA) where: Base-Base interactions energy: -196.976 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.197 local terms energy: -97.357316 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -270.582511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.582511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.582511 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.239 local terms energy: -93.434820 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -20.889 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -293.036443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.036443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.036443 (E_RNA) where: Base-Base interactions energy: -190.004 where: short stacking energy: -84.022 Base-Backbone interact. energy: -2.273 local terms energy: -100.759063 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -130.411165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.411165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.411165 (E_RNA) where: Base-Base interactions energy: -51.037 where: short stacking energy: -45.100 Base-Backbone interact. energy: 1.600 local terms energy: -80.974463 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -116.465380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.465380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.465380 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.344 local terms energy: -68.713762 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -8.769 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -370.097854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.097854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.097854 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -114.103 Base-Backbone interact. energy: -1.325 local terms energy: -121.929022 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -363.487267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.487267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487267 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.852 local terms energy: -110.464634 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -355.462167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.462167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.462167 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.007 local terms energy: -114.869528 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -332.926855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.926855 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.257 local terms energy: -109.040859 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -20.485 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -337.018035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.018035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.018035 (E_RNA) where: Base-Base interactions energy: -242.878 where: short stacking energy: -93.881 Base-Backbone interact. energy: -0.305 local terms energy: -93.835470 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -290.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.499371 (E_RNA) where: Base-Base interactions energy: -200.026 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.259 local terms energy: -90.214853 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -268.840970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.840970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.840970 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.206 local terms energy: -101.837035 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -285.753475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.753475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.753475 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -85.757 Base-Backbone interact. energy: 0.240 local terms energy: -96.777791 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -116.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.691066 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -21.242 Base-Backbone interact. energy: -0.402 local terms energy: -74.881847 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -115.165368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.165368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.165368 (E_RNA) where: Base-Base interactions energy: -46.130 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.261 local terms energy: -68.774432 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -373.243312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.243312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.243312 (E_RNA) where: Base-Base interactions energy: -251.295 where: short stacking energy: -120.314 Base-Backbone interact. energy: -2.852 local terms energy: -119.096200 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -368.735683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.735683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.735683 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.586 local terms energy: -116.323941 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -345.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765624 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -106.388 Base-Backbone interact. energy: -0.067 local terms energy: -111.541859 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -338.060343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.060343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.060343 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.537 local terms energy: -105.183496 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -311.257838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.257838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.257838 (E_RNA) where: Base-Base interactions energy: -215.251 where: short stacking energy: -85.753 Base-Backbone interact. energy: 0.829 local terms energy: -96.836021 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -328.647189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.647189 (E_RNA) where: Base-Base interactions energy: -231.224 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.333 local terms energy: -97.089750 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.445 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -271.364024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.364024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.364024 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -76.555 Base-Backbone interact. energy: 0.594 local terms energy: -90.764429 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -15.696 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: 268 Temperature: 1.250000 Total energy: -265.647636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647636 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.150 local terms energy: -97.227079 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -114.776727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.776727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.776727 (E_RNA) where: Base-Base interactions energy: -50.630 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.112 local terms energy: -64.034874 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -123.737462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.737462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.737462 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -46.609 Base-Backbone interact. energy: 0.516 local terms energy: -69.647627 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -372.284963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.284963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.284963 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.263 local terms energy: -116.530133 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -371.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.635208 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.851 local terms energy: -119.016094 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -346.167989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.167989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167989 (E_RNA) where: Base-Base interactions energy: -229.853 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.174 local terms energy: -116.140552 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -331.909875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.909875 (E_RNA) where: Base-Base interactions energy: -229.602 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.369 local terms energy: -101.938840 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.185 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -342.040465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.040465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.040465 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -100.815 Base-Backbone interact. energy: 1.707 local terms energy: -98.498497 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -322.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949817 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -85.800 Base-Backbone interact. energy: -0.656 local terms energy: -99.761454 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -257.818850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.818850 (E_RNA) where: Base-Base interactions energy: -164.537 where: short stacking energy: -69.625 Base-Backbone interact. energy: 2.038 local terms energy: -95.319564 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -16.585 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: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -278.579828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.579828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.579828 (E_RNA) where: Base-Base interactions energy: -176.729 where: short stacking energy: -74.127 Base-Backbone interact. energy: 0.166 local terms energy: -102.016909 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -16.679 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -140.246430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.246430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.246430 (E_RNA) where: Base-Base interactions energy: -61.449 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.122 local terms energy: -78.675660 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -130.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.569151 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -44.640 Base-Backbone interact. energy: -0.230 local terms energy: -65.931703 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -374.419219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419219 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.333 local terms energy: -112.330077 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -14.585 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -371.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970873 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -114.502 Base-Backbone interact. energy: 0.350 local terms energy: -110.168832 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -342.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.598510 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.309 local terms energy: -107.793000 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -338.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.295999 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -107.758 Base-Backbone interact. energy: 0.137 local terms energy: -106.356047 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -340.534490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534490 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -93.257 Base-Backbone interact. energy: -1.245 local terms energy: -104.466673 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -322.141769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.141769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.141769 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -96.578 Base-Backbone interact. energy: -1.173 local terms energy: -102.630181 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -22.017 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -275.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.882866 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -77.875 Base-Backbone interact. energy: -0.018 local terms energy: -93.189703 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -20.443 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -278.804651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804651 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.447 local terms energy: -90.288865 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -119.983154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.983154 (E_RNA) where: Base-Base interactions energy: -42.879 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.384 local terms energy: -76.720291 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -8.914 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -116.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.501545 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.177 local terms energy: -56.033886 where: bonds (distance) C4'-P energy: -7.329 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -376.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.151625 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -104.483 Base-Backbone interact. energy: -0.735 local terms energy: -114.716914 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -343.081598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.081598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.081598 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.131 local terms energy: -115.827820 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -370.262354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.262354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.262354 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -127.451 Base-Backbone interact. energy: 0.228 local terms energy: -118.011831 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -37.244 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -339.129885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.129885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.129885 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -93.893 Base-Backbone interact. energy: -0.086 local terms energy: -101.222910 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.884 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -328.325249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.325249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325249 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.295 local terms energy: -105.007858 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -311.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.900151 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.238 local terms energy: -103.165995 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.246 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -281.901918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.901918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.901918 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -78.348 Base-Backbone interact. energy: 0.424 local terms energy: -92.516816 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -15.490 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: 271 Temperature: 1.250000 Total energy: -282.292019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.292019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.292019 (E_RNA) where: Base-Base interactions energy: -189.206 where: short stacking energy: -81.964 Base-Backbone interact. energy: -0.136 local terms energy: -92.950123 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -130.374683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.374683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.374683 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -46.958 Base-Backbone interact. energy: 0.376 local terms energy: -75.578652 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -107.479944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.479944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.479944 (E_RNA) where: Base-Base interactions energy: -41.454 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.019 local terms energy: -66.006938 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -1.551 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -376.593257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593257 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.877 local terms energy: -113.075408 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -30.300 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -359.232854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.232854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.232854 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.061 local terms energy: -113.955767 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -366.691163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.691163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.691163 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -110.349 Base-Backbone interact. energy: 0.334 local terms energy: -119.903713 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -339.198132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.198132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.198132 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.137 local terms energy: -106.672049 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -306.996081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.996081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996081 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -84.817 Base-Backbone interact. energy: 0.056 local terms energy: -87.530364 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -323.503082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.503082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.503082 (E_RNA) where: Base-Base interactions energy: -216.974 where: short stacking energy: -97.762 Base-Backbone interact. energy: -2.555 local terms energy: -103.973808 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -310.327226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.327226 (E_RNA) where: Base-Base interactions energy: -208.321 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.454 local terms energy: -101.551759 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -256.479499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.479499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.479499 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.964 local terms energy: -88.980403 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -126.498996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.498996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.498996 (E_RNA) where: Base-Base interactions energy: -42.573 where: short stacking energy: -37.510 Base-Backbone interact. energy: 1.122 local terms energy: -85.048478 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -106.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372417 (E_RNA) where: Base-Base interactions energy: -43.401 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.648 local terms energy: -62.324213 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -0.517 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -376.382497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.382497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.382497 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -98.480 Base-Backbone interact. energy: -1.540 local terms energy: -110.335252 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -28.164 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: 273 Temperature: 0.950000 Total energy: -354.527418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527418 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.576 local terms energy: -122.516287 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -346.574524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574524 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.164 local terms energy: -117.800825 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -347.097954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097954 (E_RNA) where: Base-Base interactions energy: -237.524 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.264 local terms energy: -109.309836 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -324.215131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.215131 (E_RNA) where: Base-Base interactions energy: -225.860 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.701 local terms energy: -97.654133 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -310.597373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.597373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597373 (E_RNA) where: Base-Base interactions energy: -211.623 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.146 local terms energy: -98.827971 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.321 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -312.992917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.992917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.992917 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.355 local terms energy: -115.054442 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -237.215871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.215871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.215871 (E_RNA) where: Base-Base interactions energy: -153.403 where: short stacking energy: -68.707 Base-Backbone interact. energy: -1.482 local terms energy: -82.331005 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -4.903 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -127.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.056557 (E_RNA) where: Base-Base interactions energy: -57.767 where: short stacking energy: -56.355 Base-Backbone interact. energy: 0.697 local terms energy: -69.986346 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -4.065 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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -120.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.216680 (E_RNA) where: Base-Base interactions energy: -45.174 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.623 local terms energy: -74.419482 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -353.126813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.126813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.126813 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -114.815 Base-Backbone interact. energy: -0.110 local terms energy: -107.333726 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -373.698123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.698123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.698123 (E_RNA) where: Base-Base interactions energy: -257.736 where: short stacking energy: -102.564 Base-Backbone interact. energy: 0.111 local terms energy: -116.072365 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -345.769362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.769362 (E_RNA) where: Base-Base interactions energy: -241.921 where: short stacking energy: -93.059 Base-Backbone interact. energy: -0.165 local terms energy: -103.683500 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -357.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.004513 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.257 local terms energy: -115.200424 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -34.186 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -333.770917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770917 (E_RNA) where: Base-Base interactions energy: -227.971 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.191 local terms energy: -105.609092 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.570 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: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -308.398906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.398906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398906 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -90.850 Base-Backbone interact. energy: 2.513 local terms energy: -104.146304 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -307.858339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.858339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.858339 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.034 local terms energy: -105.998885 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -15.290 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -191.799100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.799100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.799100 (E_RNA) where: Base-Base interactions energy: -112.297 where: short stacking energy: -58.456 Base-Backbone interact. energy: -0.384 local terms energy: -79.118092 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -9.967 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -116.125476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.125476 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -39.558 Base-Backbone interact. energy: 0.479 local terms energy: -62.293583 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.187 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -125.253772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253772 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -29.898 Base-Backbone interact. energy: -0.708 local terms energy: -82.817544 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -7.233 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: 275 Temperature: 0.900000 Total energy: -374.682576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682576 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.697 local terms energy: -123.601070 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -33.731 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -374.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.222060 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -110.661 Base-Backbone interact. energy: 1.778 local terms energy: -115.071131 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -347.981042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.981042 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.184 local terms energy: -99.950587 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -331.663905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.663905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.663905 (E_RNA) where: Base-Base interactions energy: -231.885 where: short stacking energy: -87.307 Base-Backbone interact. energy: 2.856 local terms energy: -102.635269 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -346.253761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.253761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.253761 (E_RNA) where: Base-Base interactions energy: -228.123 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.178 local terms energy: -117.952620 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -33.785 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -312.746384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.746384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.746384 (E_RNA) where: Base-Base interactions energy: -217.249 where: short stacking energy: -89.343 Base-Backbone interact. energy: 0.513 local terms energy: -96.010453 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -307.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.180402 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -83.085 Base-Backbone interact. energy: 0.380 local terms energy: -98.102706 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -19.703 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -124.983196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.983196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.983196 (E_RNA) where: Base-Base interactions energy: -47.737 where: short stacking energy: -27.600 Base-Backbone interact. energy: 1.147 local terms energy: -78.392440 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -166.101365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101365 (E_RNA) where: Base-Base interactions energy: -92.400 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.322 local terms energy: -73.379929 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -6.564 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -111.708465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.708465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.708465 (E_RNA) where: Base-Base interactions energy: -46.704 where: short stacking energy: -30.974 Base-Backbone interact. energy: 0.378 local terms energy: -65.382857 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: 0.360 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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -371.634622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634622 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.862 local terms energy: -116.660182 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.464 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: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -376.257909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.257909 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.097 local terms energy: -119.427455 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -348.127820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.127820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.127820 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -92.549 Base-Backbone interact. energy: -0.186 local terms energy: -103.633473 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -339.169972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169972 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.094 local terms energy: -99.747429 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.344 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: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -339.094491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.094491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.094491 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -97.948 Base-Backbone interact. energy: 0.043 local terms energy: -104.799857 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -319.852407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852407 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.132 local terms energy: -108.962294 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -303.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.751189 (E_RNA) where: Base-Base interactions energy: -212.604 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.250 local terms energy: -90.897387 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -11.719 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -144.012768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.012768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.012768 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.175 local terms energy: -82.897602 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -129.586137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.586137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.586137 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -52.078 Base-Backbone interact. energy: 0.531 local terms energy: -78.053807 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -121.249999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.249999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249999 (E_RNA) where: Base-Base interactions energy: -60.550 where: short stacking energy: -40.032 Base-Backbone interact. energy: -0.182 local terms energy: -60.518562 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -378.808890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.808890 (E_RNA) where: Base-Base interactions energy: -272.276 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.396 local terms energy: -106.137489 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -369.819265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.819265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.819265 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.151 local terms energy: -119.930870 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -352.444898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.444898 (E_RNA) where: Base-Base interactions energy: -245.968 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.217 local terms energy: -106.260473 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -24.282 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -329.163335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.163335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.163335 (E_RNA) where: Base-Base interactions energy: -228.164 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.025 local terms energy: -100.974354 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -12.681 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -335.138750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138750 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.011 local terms energy: -112.048345 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -32.929 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -325.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.886579 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.764 local terms energy: -97.554405 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -22.921 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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -308.555268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.555268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.555268 (E_RNA) where: Base-Base interactions energy: -207.412 where: short stacking energy: -87.959 Base-Backbone interact. energy: 0.069 local terms energy: -101.212648 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -14.054 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -125.963046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.963046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.963046 (E_RNA) where: Base-Base interactions energy: -49.026 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.213 local terms energy: -76.724572 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -158.321720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.321720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.321720 (E_RNA) where: Base-Base interactions energy: -78.938 where: short stacking energy: -61.450 Base-Backbone interact. energy: -0.426 local terms energy: -78.958621 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.518 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -132.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.104920 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -36.226 Base-Backbone interact. energy: 0.059 local terms energy: -65.341530 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 0.711 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -374.811751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.811751 (E_RNA) where: Base-Base interactions energy: -249.600 where: short stacking energy: -110.515 Base-Backbone interact. energy: -1.384 local terms energy: -123.826974 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -34.638 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -371.564651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.564651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.564651 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -97.754 Base-Backbone interact. energy: -1.030 local terms energy: -110.694447 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -358.569201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.569201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.569201 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.280 local terms energy: -113.223707 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -23.132 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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -336.345727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345727 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.074 local terms energy: -108.672874 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -318.203426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.203426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.203426 (E_RNA) where: Base-Base interactions energy: -214.244 where: short stacking energy: -92.102 Base-Backbone interact. energy: 0.643 local terms energy: -104.602690 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -329.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.641086 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.712 local terms energy: -105.706272 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.337 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -315.307680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.307680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.307680 (E_RNA) where: Base-Base interactions energy: -216.924 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.163 local terms energy: -98.221196 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -173.965332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.965332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965332 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -54.308 Base-Backbone interact. energy: -0.251 local terms energy: -82.050416 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -10.648 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -152.576971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.576971 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.194 local terms energy: -81.092244 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -3.576 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -114.407492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.407492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.407492 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -40.854 Base-Backbone interact. energy: -0.298 local terms energy: -73.256235 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -5.328 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -383.549161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.549161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549161 (E_RNA) where: Base-Base interactions energy: -255.142 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.104 local terms energy: -128.302649 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.737 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -364.619741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.619741 (E_RNA) where: Base-Base interactions energy: -256.981 where: short stacking energy: -101.345 Base-Backbone interact. energy: -1.410 local terms energy: -106.228540 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -362.804449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.804449 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -101.680 Base-Backbone interact. energy: 2.614 local terms energy: -108.811931 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.596 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -315.303636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.303636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.303636 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.820 local terms energy: -103.071704 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -331.097773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.097773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.097773 (E_RNA) where: Base-Base interactions energy: -221.053 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.418 local terms energy: -109.626669 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -327.160882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.160882 (E_RNA) where: Base-Base interactions energy: -214.067 where: short stacking energy: -97.069 Base-Backbone interact. energy: -0.002 local terms energy: -113.091841 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -301.157005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.157005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.157005 (E_RNA) where: Base-Base interactions energy: -198.490 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.156 local terms energy: -102.511020 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -121.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547471 (E_RNA) where: Base-Base interactions energy: -44.855 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.374 local terms energy: -76.319253 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -184.727649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.727649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.727649 (E_RNA) where: Base-Base interactions energy: -106.162 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.159 local terms energy: -78.407301 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -15.917 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -112.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.569299 (E_RNA) where: Base-Base interactions energy: -40.232 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.102 local terms energy: -72.235664 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -367.028370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.028370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.028370 (E_RNA) where: Base-Base interactions energy: -259.640 where: short stacking energy: -103.275 Base-Backbone interact. energy: -1.303 local terms energy: -106.085350 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -361.883283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.883283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.883283 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.108 local terms energy: -117.890855 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -372.619434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619434 (E_RNA) where: Base-Base interactions energy: -261.806 where: short stacking energy: -99.125 Base-Backbone interact. energy: -0.203 local terms energy: -110.610325 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -18.215 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -316.231232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.231232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.231232 (E_RNA) where: Base-Base interactions energy: -222.235 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.248 local terms energy: -93.748198 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -339.256269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.256269 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -103.639 Base-Backbone interact. energy: 2.057 local terms energy: -109.023246 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -326.143591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.143591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.143591 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -99.850 Base-Backbone interact. energy: -1.153 local terms energy: -104.939536 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -299.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.768272 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.110 local terms energy: -98.101828 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -29.397 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -123.785716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.785716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.785716 (E_RNA) where: Base-Base interactions energy: -58.030 where: short stacking energy: -38.931 Base-Backbone interact. energy: -1.536 local terms energy: -64.220128 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: 1.688 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -148.392907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.392907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.392907 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -40.397 Base-Backbone interact. energy: -2.353 local terms energy: -68.186569 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.153367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153367 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -33.283 Base-Backbone interact. energy: 0.245 local terms energy: -67.291325 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -367.821472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.821472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.821472 (E_RNA) where: Base-Base interactions energy: -251.928 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.469 local terms energy: -115.424694 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -373.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.528551 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -99.869 Base-Backbone interact. energy: -1.103 local terms energy: -115.072512 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -15.770 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -359.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.292753 (E_RNA) where: Base-Base interactions energy: -245.594 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.053 local terms energy: -113.645291 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -325.207446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.207446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.207446 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.073 local terms energy: -97.388609 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.734 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -310.136710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.136710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136710 (E_RNA) where: Base-Base interactions energy: -193.850 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.767 local terms energy: -115.520394 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -299.510838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.510838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.510838 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.096 local terms energy: -98.161504 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -305.168810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.168810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.168810 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -93.015 Base-Backbone interact. energy: -0.089 local terms energy: -93.887344 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -162.078922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.078922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.078922 (E_RNA) where: Base-Base interactions energy: -80.197 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.509 local terms energy: -81.373337 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -128.511605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.511605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.511605 (E_RNA) where: Base-Base interactions energy: -52.190 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.504 local terms energy: -75.816870 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -2.677 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -115.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.997733 (E_RNA) where: Base-Base interactions energy: -43.623 where: short stacking energy: -24.798 Base-Backbone interact. energy: -0.323 local terms energy: -72.051798 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -377.904948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.904948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.904948 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.342 local terms energy: -113.096810 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -23.455 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -361.839658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.839658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.839658 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.597 local terms energy: -114.565910 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.596 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -367.195646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.195646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195646 (E_RNA) where: Base-Base interactions energy: -242.758 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.084 local terms energy: -124.354016 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -345.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.291121 (E_RNA) where: Base-Base interactions energy: -235.430 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.313 local terms energy: -109.548330 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -330.840859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.840859 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -101.086 Base-Backbone interact. energy: 0.050 local terms energy: -108.611373 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.246 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -304.366614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.366614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366614 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.237 local terms energy: -98.831213 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -305.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.801512 (E_RNA) where: Base-Base interactions energy: -210.341 where: short stacking energy: -92.599 Base-Backbone interact. energy: 0.289 local terms energy: -95.749559 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -163.315452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.315452 (E_RNA) where: Base-Base interactions energy: -85.260 where: short stacking energy: -57.652 Base-Backbone interact. energy: -0.082 local terms energy: -77.973134 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -146.104836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.104836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.104836 (E_RNA) where: Base-Base interactions energy: -64.476 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.227 local terms energy: -81.402124 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -6.395 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -119.520800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.520800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.520800 (E_RNA) where: Base-Base interactions energy: -53.747 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.305 local terms energy: -65.469026 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -10.265 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -367.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.049864 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.453 local terms energy: -109.824105 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -357.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.850012 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.058 local terms energy: -111.654755 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -344.757960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.757960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757960 (E_RNA) where: Base-Base interactions energy: -239.720 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.872 local terms energy: -104.165072 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -334.014833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.014833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014833 (E_RNA) where: Base-Base interactions energy: -231.228 where: short stacking energy: -105.713 Base-Backbone interact. energy: -2.670 local terms energy: -100.117205 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -316.819262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819262 (E_RNA) where: Base-Base interactions energy: -210.199 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.307 local terms energy: -106.313495 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -13.133 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -304.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.660477 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -94.457 Base-Backbone interact. energy: 1.555 local terms energy: -105.952993 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -285.484068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.484068 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -83.818 Base-Backbone interact. energy: 0.630 local terms energy: -92.176133 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -133.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565053 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -42.852 Base-Backbone interact. energy: 0.193 local terms energy: -68.947506 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -120.002883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.002883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.002883 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.430 local terms energy: -68.297767 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -121.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.525011 (E_RNA) where: Base-Base interactions energy: -45.446 where: short stacking energy: -36.399 Base-Backbone interact. energy: 2.622 local terms energy: -78.701248 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -3.337 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -377.472688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.472688 (E_RNA) where: Base-Base interactions energy: -260.654 where: short stacking energy: -108.545 Base-Backbone interact. energy: 0.700 local terms energy: -117.518760 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.788 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -360.797321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.797321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.797321 (E_RNA) where: Base-Base interactions energy: -244.484 where: short stacking energy: -114.895 Base-Backbone interact. energy: 0.655 local terms energy: -116.967533 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.032 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -348.485276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485276 (E_RNA) where: Base-Base interactions energy: -245.356 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.089 local terms energy: -103.040398 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.148 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -340.467964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.467964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.467964 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.506 local terms energy: -106.864395 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -317.135976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.135976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.135976 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.022 local terms energy: -117.819305 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.536 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -315.105894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.105894 (E_RNA) where: Base-Base interactions energy: -211.368 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.196 local terms energy: -103.541724 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -280.920158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.920158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.920158 (E_RNA) where: Base-Base interactions energy: -189.500 where: short stacking energy: -85.647 Base-Backbone interact. energy: 1.258 local terms energy: -92.678211 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -163.197355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.197355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.197355 (E_RNA) where: Base-Base interactions energy: -86.139 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.215 local terms energy: -76.843185 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -127.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.634188 (E_RNA) where: Base-Base interactions energy: -49.509 where: short stacking energy: -46.425 Base-Backbone interact. energy: 1.418 local terms energy: -79.542734 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -116.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.985875 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -36.371 Base-Backbone interact. energy: -0.683 local terms energy: -66.056269 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -2.670 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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -377.895166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.895166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.895166 (E_RNA) where: Base-Base interactions energy: -262.531 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.163 local terms energy: -115.200646 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -368.616840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.616840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.616840 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.105 local terms energy: -123.764417 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -344.330107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330107 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -94.413 Base-Backbone interact. energy: -0.085 local terms energy: -111.388234 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -21.453 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -334.464541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.464541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.464541 (E_RNA) where: Base-Base interactions energy: -232.991 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.040 local terms energy: -101.433377 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.280 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -336.100346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.100346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.100346 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -95.132 Base-Backbone interact. energy: 0.106 local terms energy: -111.354054 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -316.700463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.700463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.700463 (E_RNA) where: Base-Base interactions energy: -209.168 where: short stacking energy: -81.161 Base-Backbone interact. energy: 0.263 local terms energy: -107.796039 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -29.027 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: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -286.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.437283 (E_RNA) where: Base-Base interactions energy: -181.892 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.475 local terms energy: -104.069626 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -181.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.001200 (E_RNA) where: Base-Base interactions energy: -86.794 where: short stacking energy: -44.169 Base-Backbone interact. energy: -1.821 local terms energy: -92.386259 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.480 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -122.654827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654827 (E_RNA) where: Base-Base interactions energy: -58.001 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.227 local terms energy: -64.426911 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -4.320 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: 285 Temperature: 1.350000 Total energy: -116.420282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.420282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.420282 (E_RNA) where: Base-Base interactions energy: -57.765 where: short stacking energy: -41.173 Base-Backbone interact. energy: -0.057 local terms energy: -58.598056 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -379.355125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.355125 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -94.665 Base-Backbone interact. energy: -1.763 local terms energy: -116.781660 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.511 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: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -358.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149411 (E_RNA) where: Base-Base interactions energy: -232.354 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.061 local terms energy: -125.734163 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -34.627 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -346.001655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.001655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.001655 (E_RNA) where: Base-Base interactions energy: -232.366 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.080 local terms energy: -113.556337 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.880 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -342.923323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.923323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.923323 (E_RNA) where: Base-Base interactions energy: -236.890 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.599 local terms energy: -105.433884 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -331.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.227532 (E_RNA) where: Base-Base interactions energy: -222.130 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.129 local terms energy: -108.968475 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.423 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -321.167613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.167613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.167613 (E_RNA) where: Base-Base interactions energy: -211.689 where: short stacking energy: -98.129 Base-Backbone interact. energy: -1.040 local terms energy: -108.439033 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -294.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.890138 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -80.340 Base-Backbone interact. energy: -0.239 local terms energy: -88.859420 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -171.451237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.451237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.451237 (E_RNA) where: Base-Base interactions energy: -96.483 where: short stacking energy: -56.505 Base-Backbone interact. energy: 0.024 local terms energy: -74.991774 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -111.277895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.277895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.277895 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -26.778 Base-Backbone interact. energy: 0.558 local terms energy: -70.906751 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -117.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.641258 (E_RNA) where: Base-Base interactions energy: -42.293 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.127 local terms energy: -75.221187 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -8.202 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -380.741014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.741014 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.658 local terms energy: -118.029109 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -349.443107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.443107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.443107 (E_RNA) where: Base-Base interactions energy: -231.234 where: short stacking energy: -100.239 Base-Backbone interact. energy: -0.688 local terms energy: -117.521426 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -352.354510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.354510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.354510 (E_RNA) where: Base-Base interactions energy: -238.441 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.023 local terms energy: -113.889839 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.411 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -349.708253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.708253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708253 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -112.830 Base-Backbone interact. energy: -0.670 local terms energy: -113.359206 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -330.195335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.195335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.195335 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.254 local terms energy: -104.409895 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -313.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.537526 (E_RNA) where: Base-Base interactions energy: -213.927 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.089 local terms energy: -99.522175 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -16.010 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -271.673974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673974 (E_RNA) where: Base-Base interactions energy: -169.736 where: short stacking energy: -81.877 Base-Backbone interact. energy: 0.129 local terms energy: -102.066689 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -166.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.537895 (E_RNA) where: Base-Base interactions energy: -84.732 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.693 local terms energy: -81.112210 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -125.170884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.170884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.170884 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.040 local terms energy: -71.665832 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.175465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175465 (E_RNA) where: Base-Base interactions energy: -47.725 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.188 local terms energy: -67.262430 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -1.128 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -383.996585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.996585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.996585 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.392 local terms energy: -120.869688 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -351.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798051 (E_RNA) where: Base-Base interactions energy: -242.956 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.886 local terms energy: -107.956277 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -343.089886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089886 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.243 local terms energy: -109.654543 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -345.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654798 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -111.162 Base-Backbone interact. energy: -0.542 local terms energy: -110.055486 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -319.820658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.820658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.820658 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -99.704 Base-Backbone interact. energy: -0.370 local terms energy: -102.839139 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -19.071 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -329.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.799827 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.165 local terms energy: -94.214312 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -186.757003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.757003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.757003 (E_RNA) where: Base-Base interactions energy: -117.982 where: short stacking energy: -59.820 Base-Backbone interact. energy: 1.868 local terms energy: -70.642922 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -290.765321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.765321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.765321 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.123 local terms energy: -88.251958 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -126.494387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.494387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.494387 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.190 local terms energy: -82.318789 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -113.511824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.511824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.511824 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -36.570 Base-Backbone interact. energy: 0.101 local terms energy: -68.944717 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -372.983261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983261 (E_RNA) where: Base-Base interactions energy: -270.184 where: short stacking energy: -99.850 Base-Backbone interact. energy: -0.292 local terms energy: -102.506705 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -22.750 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -351.796038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.796038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.796038 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.492 local terms energy: -109.427483 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -345.634784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.634784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.634784 (E_RNA) where: Base-Base interactions energy: -233.316 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.397 local terms energy: -111.921606 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -326.920519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.920519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920519 (E_RNA) where: Base-Base interactions energy: -214.348 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.307 local terms energy: -112.266269 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -321.894367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.894367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894367 (E_RNA) where: Base-Base interactions energy: -213.710 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.123 local terms energy: -108.061843 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -24.835 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -318.763193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.763193 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.811 local terms energy: -89.698916 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -180.893324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.893324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.893324 (E_RNA) where: Base-Base interactions energy: -99.588 where: short stacking energy: -51.510 Base-Backbone interact. energy: 0.289 local terms energy: -81.593613 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -8.352 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -125.490060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.490060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.490060 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.455 local terms energy: -81.252038 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -5.841 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -241.559487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.559487 (E_RNA) where: Base-Base interactions energy: -159.686 where: short stacking energy: -68.850 Base-Backbone interact. energy: -0.585 local terms energy: -81.288376 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -107.298481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.298481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.298481 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -38.468 Base-Backbone interact. energy: -0.415 local terms energy: -62.065754 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -381.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815305 (E_RNA) where: Base-Base interactions energy: -265.546 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.662 local terms energy: -115.607637 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -362.056575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056575 (E_RNA) where: Base-Base interactions energy: -248.804 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.264 local terms energy: -112.989110 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -17.902 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -349.820449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820449 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -105.627 Base-Backbone interact. energy: 0.630 local terms energy: -122.351695 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -318.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.050275 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.716 local terms energy: -110.844426 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -18.519 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -349.521120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.521120 (E_RNA) where: Base-Base interactions energy: -241.470 where: short stacking energy: -100.266 Base-Backbone interact. energy: -1.129 local terms energy: -106.921846 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -277.153297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.153297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.153297 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.184 local terms energy: -93.584664 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -162.969145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.969145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.969145 (E_RNA) where: Base-Base interactions energy: -74.742 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.479 local terms energy: -87.747754 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -12.194 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -161.630900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.630900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.630900 (E_RNA) where: Base-Base interactions energy: -98.206 where: short stacking energy: -49.450 Base-Backbone interact. energy: -2.176 local terms energy: -61.248379 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -272.435232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.435232 (E_RNA) where: Base-Base interactions energy: -175.950 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.290 local terms energy: -96.195072 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -18.063 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -118.853940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.853940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.853940 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.169 local terms energy: -72.211587 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -17.286 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -365.716462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.716462 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -99.004 Base-Backbone interact. energy: 0.346 local terms energy: -117.278010 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -353.958669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.958669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.958669 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.006 local terms energy: -113.456139 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -357.343835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.343835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.343835 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -103.931 Base-Backbone interact. energy: 0.172 local terms energy: -119.108519 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -351.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.303618 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.148 local terms energy: -105.022209 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -321.683701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.683701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.683701 (E_RNA) where: Base-Base interactions energy: -214.080 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.699 local terms energy: -106.904191 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.055 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -298.252629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.252629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.252629 (E_RNA) where: Base-Base interactions energy: -202.984 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.892 local terms energy: -94.376553 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.805 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -181.038588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.038588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.038588 (E_RNA) where: Base-Base interactions energy: -101.367 where: short stacking energy: -49.840 Base-Backbone interact. energy: -0.415 local terms energy: -79.256677 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -297.342505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.342505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.342505 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -93.039 Base-Backbone interact. energy: -1.375 local terms energy: -95.656380 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -134.361758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.361758 (E_RNA) where: Base-Base interactions energy: -60.731 where: short stacking energy: -45.888 Base-Backbone interact. energy: -0.416 local terms energy: -73.215032 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: 0.361 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: 291 Temperature: 1.350000 Total energy: -149.212963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.212963 (E_RNA) where: Base-Base interactions energy: -73.856 where: short stacking energy: -54.027 Base-Backbone interact. energy: -0.761 local terms energy: -74.595948 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -370.647349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.647349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.647349 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.274 local terms energy: -125.486213 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -31.082 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -361.220080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.220080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.220080 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.876 local terms energy: -109.417525 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -353.712234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.712234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712234 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.164 local terms energy: -115.029143 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -336.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.295810 (E_RNA) where: Base-Base interactions energy: -235.158 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.211 local terms energy: -100.927071 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -318.014775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.014775 (E_RNA) where: Base-Base interactions energy: -208.169 where: short stacking energy: -93.106 Base-Backbone interact. energy: 2.849 local terms energy: -112.694144 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -321.433652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.433652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433652 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.582 local terms energy: -101.394153 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -267.186431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.186431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.186431 (E_RNA) where: Base-Base interactions energy: -173.764 where: short stacking energy: -73.176 Base-Backbone interact. energy: -0.223 local terms energy: -93.199960 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -231.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.747691 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.600 local terms energy: -84.858321 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -142.592554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.592554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.592554 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -31.245 Base-Backbone interact. energy: -0.106 local terms energy: -75.050622 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -139.136778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.136778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.136778 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.153 local terms energy: -71.820137 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -11.845 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -353.353624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.353624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.353624 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.124 local terms energy: -117.321391 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -350.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.281142 (E_RNA) where: Base-Base interactions energy: -238.234 where: short stacking energy: -104.186 Base-Backbone interact. energy: -1.176 local terms energy: -110.870370 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -357.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572037 (E_RNA) where: Base-Base interactions energy: -245.443 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.460 local terms energy: -111.669637 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -323.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.952635 (E_RNA) where: Base-Base interactions energy: -224.146 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.736 local terms energy: -99.070797 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -327.138510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138510 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -84.059 Base-Backbone interact. energy: -0.332 local terms energy: -106.737802 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -315.413220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.413220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.413220 (E_RNA) where: Base-Base interactions energy: -213.323 where: short stacking energy: -97.137 Base-Backbone interact. energy: 0.043 local terms energy: -102.132670 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -291.640226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.640226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.640226 (E_RNA) where: Base-Base interactions energy: -187.201 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.278 local terms energy: -104.161251 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -21.449 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -205.209171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209171 (E_RNA) where: Base-Base interactions energy: -119.691 where: short stacking energy: -67.073 Base-Backbone interact. energy: 0.660 local terms energy: -86.177783 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -114.530820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.530820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.530820 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -42.821 Base-Backbone interact. energy: -0.392 local terms energy: -67.707540 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -3.979 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -109.488072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.488072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.488072 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.517 local terms energy: -63.290268 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -369.998621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.998621 (E_RNA) where: Base-Base interactions energy: -251.470 where: short stacking energy: -108.671 Base-Backbone interact. energy: -1.308 local terms energy: -117.221132 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -351.692635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692635 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -117.131 Base-Backbone interact. energy: -0.278 local terms energy: -115.229485 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -375.507308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.507308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.507308 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.712 local terms energy: -115.365593 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -336.830100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.830100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.830100 (E_RNA) where: Base-Base interactions energy: -240.268 where: short stacking energy: -95.773 Base-Backbone interact. energy: -1.185 local terms energy: -95.377170 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -23.238 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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -320.277050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.277050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.277050 (E_RNA) where: Base-Base interactions energy: -218.257 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.305 local terms energy: -101.714604 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -322.562954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.562954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.562954 (E_RNA) where: Base-Base interactions energy: -228.612 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.170 local terms energy: -93.780972 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -305.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474881 (E_RNA) where: Base-Base interactions energy: -201.951 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.383 local terms energy: -103.141619 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -216.489389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489389 (E_RNA) where: Base-Base interactions energy: -137.195 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.198 local terms energy: -79.096171 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.452 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -153.185298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.185298 (E_RNA) where: Base-Base interactions energy: -87.232 where: short stacking energy: -42.640 Base-Backbone interact. energy: -0.713 local terms energy: -65.240584 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -2.183 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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -125.689490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.689490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.689490 (E_RNA) where: Base-Base interactions energy: -54.880 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.494 local terms energy: -70.314955 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -375.704344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704344 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -113.035 Base-Backbone interact. energy: -1.049 local terms energy: -117.336291 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -362.825408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.825408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.825408 (E_RNA) where: Base-Base interactions energy: -246.921 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.614 local terms energy: -115.290303 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -352.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.388706 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.019 local terms energy: -126.669399 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.293 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -344.339554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.339554 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.216 local terms energy: -106.440085 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -327.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470634 (E_RNA) where: Base-Base interactions energy: -230.812 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.350 local terms energy: -96.308512 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -17.008 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -316.370174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.370174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.370174 (E_RNA) where: Base-Base interactions energy: -211.715 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.575 local terms energy: -104.080286 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -17.667 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -254.577523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577523 (E_RNA) where: Base-Base interactions energy: -165.036 where: short stacking energy: -61.876 Base-Backbone interact. energy: -0.527 local terms energy: -89.014078 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -11.889 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -231.357272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.357272 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.225 local terms energy: -99.696824 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -14.640 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -189.209272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.209272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.209272 (E_RNA) where: Base-Base interactions energy: -101.679 where: short stacking energy: -55.976 Base-Backbone interact. energy: 1.663 local terms energy: -89.193174 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -135.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.374114 (E_RNA) where: Base-Base interactions energy: -55.787 where: short stacking energy: -42.836 Base-Backbone interact. energy: -0.473 local terms energy: -79.114366 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -16.287 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -367.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.281332 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.324 local terms energy: -115.362653 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -365.616614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616614 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.946 local terms energy: -116.601215 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -341.671792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.671792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671792 (E_RNA) where: Base-Base interactions energy: -245.350 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.606 local terms energy: -95.715163 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -10.390 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -332.897489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.897489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897489 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -93.744 Base-Backbone interact. energy: 0.179 local terms energy: -107.667932 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.946 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -314.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.988493 (E_RNA) where: Base-Base interactions energy: -208.540 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.112 local terms energy: -106.336282 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -310.884645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884645 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.114 local terms energy: -102.946986 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -18.499 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -256.061482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.061482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.061482 (E_RNA) where: Base-Base interactions energy: -165.291 where: short stacking energy: -70.107 Base-Backbone interact. energy: -1.409 local terms energy: -89.360804 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -216.186504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.186504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.186504 (E_RNA) where: Base-Base interactions energy: -128.021 where: short stacking energy: -75.528 Base-Backbone interact. energy: -0.012 local terms energy: -88.153353 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -203.248799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.248799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.248799 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -58.897 Base-Backbone interact. energy: -0.324 local terms energy: -81.568218 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -10.510 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: 296 Temperature: 1.350000 Total energy: -124.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.745235 (E_RNA) where: Base-Base interactions energy: -47.076 where: short stacking energy: -44.128 Base-Backbone interact. energy: -0.235 local terms energy: -77.434265 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -358.909395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909395 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.194 local terms energy: -123.550163 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -363.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365868 (E_RNA) where: Base-Base interactions energy: -259.260 where: short stacking energy: -102.034 Base-Backbone interact. energy: 0.265 local terms energy: -104.370273 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -373.083359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083359 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.812 local terms energy: -105.197502 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.377 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -336.804383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.804383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.804383 (E_RNA) where: Base-Base interactions energy: -219.205 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.339 local terms energy: -117.260472 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -330.068465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.068465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.068465 (E_RNA) where: Base-Base interactions energy: -226.304 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.264 local terms energy: -103.501202 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -311.911168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.911168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.911168 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.435 local terms energy: -95.140657 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -10.809 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: 297 Temperature: 1.200000 Total energy: -272.590730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.590730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.590730 (E_RNA) where: Base-Base interactions energy: -186.064 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.117 local terms energy: -86.409615 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -243.337697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.337697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.337697 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.371 local terms energy: -87.635846 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -208.179116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.179116 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.234 local terms energy: -83.853600 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -14.300 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: 297 Temperature: 1.350000 Total energy: -111.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.777710 (E_RNA) where: Base-Base interactions energy: -51.251 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.510 local terms energy: -60.016411 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -375.504741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.504741 (E_RNA) where: Base-Base interactions energy: -262.523 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.204 local terms energy: -112.777000 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -358.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.754700 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -98.850 Base-Backbone interact. energy: -2.202 local terms energy: -115.072747 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.364 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -356.503319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.503319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.503319 (E_RNA) where: Base-Base interactions energy: -247.066 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.411 local terms energy: -109.026085 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -341.695054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.695054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.695054 (E_RNA) where: Base-Base interactions energy: -233.777 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.150 local terms energy: -107.768535 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -332.194016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.194016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.194016 (E_RNA) where: Base-Base interactions energy: -222.402 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.307 local terms energy: -109.484342 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -324.700223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.700223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.700223 (E_RNA) where: Base-Base interactions energy: -217.709 where: short stacking energy: -93.683 Base-Backbone interact. energy: 1.175 local terms energy: -108.165687 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -247.733917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.733917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.733917 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -78.818 Base-Backbone interact. energy: -0.075 local terms energy: -87.291162 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -13.008 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -291.451332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.451332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.451332 (E_RNA) where: Base-Base interactions energy: -196.534 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.518 local terms energy: -94.398891 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -125.571092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.571092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.571092 (E_RNA) where: Base-Base interactions energy: -58.514 where: short stacking energy: -49.060 Base-Backbone interact. energy: -0.792 local terms energy: -66.265293 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: 0.240 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -177.168948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.168948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.168948 (E_RNA) where: Base-Base interactions energy: -92.268 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.346 local terms energy: -84.554716 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -14.267 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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -371.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.824020 (E_RNA) where: Base-Base interactions energy: -255.179 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.220 local terms energy: -116.424691 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -359.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.318480 (E_RNA) where: Base-Base interactions energy: -252.738 where: short stacking energy: -98.828 Base-Backbone interact. energy: 0.021 local terms energy: -106.601088 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.212 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -355.666189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.666189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.666189 (E_RNA) where: Base-Base interactions energy: -246.359 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.264 local terms energy: -109.043511 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -317.076330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.076330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.076330 (E_RNA) where: Base-Base interactions energy: -217.568 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.639 local terms energy: -98.868908 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -322.230477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.230477 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.846 local terms energy: -107.085204 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -331.619060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.619060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619060 (E_RNA) where: Base-Base interactions energy: -221.282 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.445 local terms energy: -109.891940 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -258.925740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.925740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.925740 (E_RNA) where: Base-Base interactions energy: -157.740 where: short stacking energy: -84.304 Base-Backbone interact. energy: 1.279 local terms energy: -102.464674 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -282.120587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.120587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.120587 (E_RNA) where: Base-Base interactions energy: -176.425 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.151 local terms energy: -105.544305 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -19.827 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -127.485377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.485377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.485377 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.360 local terms energy: -76.198679 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -179.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997937 (E_RNA) where: Base-Base interactions energy: -98.591 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.073 local terms energy: -81.333472 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -8.777 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -370.011172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011172 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -100.027 Base-Backbone interact. energy: -0.506 local terms energy: -112.376766 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -370.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875280 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.544 local terms energy: -111.012911 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -340.800584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800584 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -97.867 Base-Backbone interact. energy: -0.308 local terms energy: -113.392592 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -349.845966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.845966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.845966 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.095 local terms energy: -101.598294 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -328.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880928 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.116 local terms energy: -106.665527 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -18.610 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -318.525511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.525511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.525511 (E_RNA) where: Base-Base interactions energy: -216.884 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.266 local terms energy: -101.375082 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.181 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: 300 Temperature: 1.200000 Total energy: -266.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.710632 (E_RNA) where: Base-Base interactions energy: -176.815 where: short stacking energy: -75.001 Base-Backbone interact. energy: -0.268 local terms energy: -89.628013 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -261.895521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.895521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895521 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.919 local terms energy: -100.736809 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -207.127089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.127089 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.282 local terms energy: -73.814179 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -131.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.176523 (E_RNA) where: Base-Base interactions energy: -67.049 where: short stacking energy: -35.222 Base-Backbone interact. energy: -0.390 local terms energy: -63.737127 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -367.796078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.796078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796078 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.076 local terms energy: -105.885329 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.974 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -347.594865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.594865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.594865 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.018 local terms energy: -107.761483 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -352.973668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.973668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.973668 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -96.270 Base-Backbone interact. energy: -0.099 local terms energy: -106.388729 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -354.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.261758 (E_RNA) where: Base-Base interactions energy: -242.015 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.287 local terms energy: -111.960063 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -326.474388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.474388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.474388 (E_RNA) where: Base-Base interactions energy: -220.652 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.215 local terms energy: -105.607499 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -306.730239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.730239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.730239 (E_RNA) where: Base-Base interactions energy: -205.633 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.020 local terms energy: -101.077489 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -255.281770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.281770 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.498 local terms energy: -84.442512 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -258.463321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463321 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.268 local terms energy: -86.287744 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -217.670927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670927 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.079 local terms energy: -79.204299 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -108.874818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.874818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.874818 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -42.878 Base-Backbone interact. energy: 0.521 local terms energy: -64.624639 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -6.788 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -359.345341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345341 (E_RNA) where: Base-Base interactions energy: -239.918 where: short stacking energy: -109.144 Base-Backbone interact. energy: -2.623 local terms energy: -116.803910 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -361.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.268204 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.314 local terms energy: -109.208489 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -352.548182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.548182 (E_RNA) where: Base-Base interactions energy: -245.254 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.904 local terms energy: -106.390134 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -340.446907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.446907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.446907 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.696 local terms energy: -100.508861 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -326.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.541739 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.838 local terms energy: -106.634238 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.894 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -295.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823372 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.768 local terms energy: -82.144377 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -14.189 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -269.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065760 (E_RNA) where: Base-Base interactions energy: -173.284 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.108 local terms energy: -95.673674 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -285.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.150045 (E_RNA) where: Base-Base interactions energy: -195.763 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.165 local terms energy: -89.222186 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -190.371493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.371493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.371493 (E_RNA) where: Base-Base interactions energy: -113.285 where: short stacking energy: -49.552 Base-Backbone interact. energy: -0.356 local terms energy: -76.729735 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -112.582672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.582672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.582672 (E_RNA) where: Base-Base interactions energy: -46.092 where: short stacking energy: -30.493 Base-Backbone interact. energy: 1.202 local terms energy: -67.693480 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -1.024 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -368.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199139 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.225 local terms energy: -122.044106 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -34.370 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: 303 Temperature: 0.950000 Total energy: -359.441403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.441403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.441403 (E_RNA) where: Base-Base interactions energy: -250.255 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.512 local terms energy: -108.674447 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -351.778875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.778875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.778875 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -89.172 Base-Backbone interact. energy: -1.111 local terms energy: -111.146618 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -318.456584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.456584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.456584 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -83.329 Base-Backbone interact. energy: -1.349 local terms energy: -98.317566 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -351.639417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.639417 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.342 local terms energy: -98.955425 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -20.786 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -300.762517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.762517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.762517 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.166 local terms energy: -104.535877 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -291.225655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.225655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.225655 (E_RNA) where: Base-Base interactions energy: -192.378 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.420 local terms energy: -98.427089 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -25.336 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -195.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687920 (E_RNA) where: Base-Base interactions energy: -111.704 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.049 local terms energy: -83.935009 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -11.599 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -303.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.115146 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.125 local terms energy: -94.728992 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -121.699471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.699471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.699471 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.471 local terms energy: -76.448359 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -356.943383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.943383 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -112.154 Base-Backbone interact. energy: -3.321 local terms energy: -115.991383 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -372.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.566470 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.259 local terms energy: -115.538120 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -336.569309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.569309 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.363 local terms energy: -109.795713 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -345.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.657450 (E_RNA) where: Base-Base interactions energy: -246.494 where: short stacking energy: -99.707 Base-Backbone interact. energy: 0.134 local terms energy: -99.297609 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -329.174719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.174719 (E_RNA) where: Base-Base interactions energy: -228.151 where: short stacking energy: -102.536 Base-Backbone interact. energy: 0.722 local terms energy: -101.744923 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.424 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -336.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.579044 (E_RNA) where: Base-Base interactions energy: -236.944 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.268 local terms energy: -99.367320 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -302.206564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.206564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.206564 (E_RNA) where: Base-Base interactions energy: -195.377 where: short stacking energy: -81.033 Base-Backbone interact. energy: -0.714 local terms energy: -106.115620 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -202.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.792781 (E_RNA) where: Base-Base interactions energy: -122.977 where: short stacking energy: -68.330 Base-Backbone interact. energy: -0.202 local terms energy: -79.614299 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -272.087446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.087446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.087446 (E_RNA) where: Base-Base interactions energy: -176.452 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.494 local terms energy: -95.140952 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -127.457695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.457695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.457695 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -47.417 Base-Backbone interact. energy: 1.062 local terms energy: -81.103403 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -9.512 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: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -367.371561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.371561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.371561 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -119.018 Base-Backbone interact. energy: 1.877 local terms energy: -118.892393 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -368.227135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.227135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.227135 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -109.206468 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -340.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.271357 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -103.276 Base-Backbone interact. energy: -2.401 local terms energy: -113.554084 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -29.279 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: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -334.884779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.884779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.884779 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.077 local terms energy: -99.035608 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -326.156117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.156117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.156117 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.073 local terms energy: -100.720077 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -30.491 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -286.021600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021600 (E_RNA) where: Base-Base interactions energy: -199.777 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.179 local terms energy: -86.065423 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -322.085916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.085916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.085916 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.117 local terms energy: -97.142097 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -240.412804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.412804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.412804 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -72.340 Base-Backbone interact. energy: -0.306 local terms energy: -98.447926 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -175.176520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.176520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.176520 (E_RNA) where: Base-Base interactions energy: -104.476 where: short stacking energy: -48.149 Base-Backbone interact. energy: -1.079 local terms energy: -69.621472 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -113.062750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.062750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.062750 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.202 local terms energy: -69.619895 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -372.075224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.075224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.075224 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.072 local terms energy: -113.471185 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.494 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -357.910083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.910083 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -117.022 Base-Backbone interact. energy: 0.518 local terms energy: -114.796331 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.833 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: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -352.945915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.945915 (E_RNA) where: Base-Base interactions energy: -243.757 where: short stacking energy: -99.691 Base-Backbone interact. energy: -0.480 local terms energy: -108.709538 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -337.528183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.528183 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.302 local terms energy: -105.263069 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -329.972474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.972474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.972474 (E_RNA) where: Base-Base interactions energy: -219.757 where: short stacking energy: -99.330 Base-Backbone interact. energy: 0.286 local terms energy: -110.501732 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.329 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -261.615683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615683 (E_RNA) where: Base-Base interactions energy: -165.773 where: short stacking energy: -71.977 Base-Backbone interact. energy: -0.366 local terms energy: -95.476143 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -327.922930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922930 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.344 local terms energy: -90.994643 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -234.366760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.366760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.366760 (E_RNA) where: Base-Base interactions energy: -148.454 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.491 local terms energy: -85.421546 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -191.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.240767 (E_RNA) where: Base-Base interactions energy: -123.695 where: short stacking energy: -59.196 Base-Backbone interact. energy: -0.123 local terms energy: -67.423061 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -3.746 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -106.904833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904833 (E_RNA) where: Base-Base interactions energy: -33.977 where: short stacking energy: -32.071 Base-Backbone interact. energy: 0.189 local terms energy: -73.116478 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -370.911314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911314 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.293 local terms energy: -111.198293 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -351.214644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214644 (E_RNA) where: Base-Base interactions energy: -241.014 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.163 local terms energy: -110.037763 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -356.014861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.014861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.014861 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.669 local terms energy: -115.571939 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -320.832913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.832913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.832913 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -92.512 Base-Backbone interact. energy: -0.153 local terms energy: -111.219038 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -20.025 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: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -328.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.902077 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.160 local terms energy: -108.633143 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -339.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875844 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.162 local terms energy: -112.047826 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -265.637559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.637559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.637559 (E_RNA) where: Base-Base interactions energy: -175.442 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.521 local terms energy: -89.674613 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -210.504502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.504502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504502 (E_RNA) where: Base-Base interactions energy: -130.012 where: short stacking energy: -59.149 Base-Backbone interact. energy: 0.626 local terms energy: -81.118752 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -214.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.691014 (E_RNA) where: Base-Base interactions energy: -149.731 where: short stacking energy: -63.726 Base-Backbone interact. energy: 1.206 local terms energy: -66.166083 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -118.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.494957 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -42.016 Base-Backbone interact. energy: -0.344 local terms energy: -67.558078 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -370.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172798 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.211 local terms energy: -116.507768 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.957 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -356.718955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.718955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.718955 (E_RNA) where: Base-Base interactions energy: -248.376 where: short stacking energy: -104.495 Base-Backbone interact. energy: 2.971 local terms energy: -111.314110 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -18.001 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -347.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.299792 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.121 local terms energy: -99.425905 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -331.406298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.406298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.406298 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.304 local terms energy: -106.619430 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -330.911379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911379 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.160 local terms energy: -105.822287 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.519 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: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -329.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.429713 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.338 local terms energy: -104.201024 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -17.282 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -254.271873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.271873 (E_RNA) where: Base-Base interactions energy: -161.649 where: short stacking energy: -82.033 Base-Backbone interact. energy: -0.908 local terms energy: -91.715014 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -195.571434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.571434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.571434 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -61.525 Base-Backbone interact. energy: -1.369 local terms energy: -68.998830 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -123.957215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.957215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.957215 (E_RNA) where: Base-Base interactions energy: -59.500 where: short stacking energy: -42.175 Base-Backbone interact. energy: -0.179 local terms energy: -64.277846 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -231.293698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293698 (E_RNA) where: Base-Base interactions energy: -153.403 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.145 local terms energy: -77.745909 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -370.892322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.892322 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -97.851 Base-Backbone interact. energy: -1.010 local terms energy: -117.825207 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.225 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -355.337262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.337262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.337262 (E_RNA) where: Base-Base interactions energy: -237.088 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.236 local terms energy: -118.013126 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.654 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -359.475492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.475492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.475492 (E_RNA) where: Base-Base interactions energy: -251.044 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.405 local terms energy: -108.026816 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.942 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -330.466624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.466624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.466624 (E_RNA) where: Base-Base interactions energy: -225.231 where: short stacking energy: -94.268 Base-Backbone interact. energy: 2.148 local terms energy: -107.383786 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -23.350 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -342.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.338586 (E_RNA) where: Base-Base interactions energy: -223.112 where: short stacking energy: -108.879 Base-Backbone interact. energy: -1.188 local terms energy: -118.039325 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -331.050163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.050163 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.163 local terms energy: -106.101262 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -254.171537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.171537 (E_RNA) where: Base-Base interactions energy: -159.306 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.058 local terms energy: -94.807348 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -195.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.616148 (E_RNA) where: Base-Base interactions energy: -104.361 where: short stacking energy: -52.474 Base-Backbone interact. energy: -1.168 local terms energy: -90.086865 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -15.173 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -111.777965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.777965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.777965 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.193 local terms energy: -69.524650 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.880 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -158.215327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.215327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.215327 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -44.006 Base-Backbone interact. energy: 0.248 local terms energy: -78.760124 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.641 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -365.098483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.098483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.098483 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -101.194 Base-Backbone interact. energy: 1.174 local terms energy: -111.798192 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -355.826323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.826323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.826323 (E_RNA) where: Base-Base interactions energy: -230.807 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.244 local terms energy: -124.775771 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -352.763812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.763812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763812 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.602 local terms energy: -103.560695 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -337.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.356604 (E_RNA) where: Base-Base interactions energy: -222.579 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.063 local terms energy: -114.714539 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -330.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440586 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.198 local terms energy: -106.054643 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -324.241405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.241405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.241405 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.134 local terms energy: -107.809525 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -254.652260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.652260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.652260 (E_RNA) where: Base-Base interactions energy: -160.633 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.089 local terms energy: -93.929359 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -207.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.834117 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -58.222 Base-Backbone interact. energy: -0.208 local terms energy: -82.923635 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -188.815642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.815642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.815642 (E_RNA) where: Base-Base interactions energy: -110.930 where: short stacking energy: -58.070 Base-Backbone interact. energy: 1.093 local terms energy: -78.978816 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -121.539775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.539775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.539775 (E_RNA) where: Base-Base interactions energy: -43.543 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.121 local terms energy: -77.876519 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.461 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -368.821959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.821959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.821959 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.773 local terms energy: -109.462993 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -11.840 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -360.296806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.296806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.296806 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -101.962 Base-Backbone interact. energy: -3.063 local terms energy: -109.184278 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.509 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -339.986200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.986200 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.057 local terms energy: -114.717308 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -337.660937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.660937 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.628 local terms energy: -111.420318 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -327.925065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.925065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.925065 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.198 local terms energy: -104.210354 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -345.071085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.071085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.071085 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.204 local terms energy: -109.247912 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -267.069296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.069296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.069296 (E_RNA) where: Base-Base interactions energy: -173.423 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.042 local terms energy: -93.604381 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -202.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428882 (E_RNA) where: Base-Base interactions energy: -114.538 where: short stacking energy: -61.543 Base-Backbone interact. energy: -0.768 local terms energy: -87.123674 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -170.831669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.831669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.831669 (E_RNA) where: Base-Base interactions energy: -101.504 where: short stacking energy: -59.001 Base-Backbone interact. energy: 0.018 local terms energy: -69.346274 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -111.620324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.620324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620324 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -24.382 Base-Backbone interact. energy: -0.242 local terms energy: -77.079318 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -3.288 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: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -364.541932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.541932 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -103.981 Base-Backbone interact. energy: 1.846 local terms energy: -105.765276 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -353.408604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408604 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.791 local terms energy: -103.601748 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -351.319799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.319799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319799 (E_RNA) where: Base-Base interactions energy: -237.174 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.185 local terms energy: -113.960227 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -329.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.236190 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -90.912 Base-Backbone interact. energy: -0.120 local terms energy: -111.757518 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -353.378512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.378512 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.816 local terms energy: -111.531487 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -324.697351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.697351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697351 (E_RNA) where: Base-Base interactions energy: -219.572 where: short stacking energy: -87.135 Base-Backbone interact. energy: 0.417 local terms energy: -105.542651 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -252.037936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.037936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.037936 (E_RNA) where: Base-Base interactions energy: -159.896 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.097 local terms energy: -92.045113 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -18.016 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -201.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880838 (E_RNA) where: Base-Base interactions energy: -120.645 where: short stacking energy: -59.172 Base-Backbone interact. energy: 0.451 local terms energy: -81.686800 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -174.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.733358 (E_RNA) where: Base-Base interactions energy: -96.594 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.241 local terms energy: -77.898150 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -8.615 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -127.192486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.192486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.192486 (E_RNA) where: Base-Base interactions energy: -56.079 where: short stacking energy: -36.539 Base-Backbone interact. energy: 0.294 local terms energy: -71.407775 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -375.547024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.547024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.547024 (E_RNA) where: Base-Base interactions energy: -259.444 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.237 local terms energy: -115.865861 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -353.740605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.740605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740605 (E_RNA) where: Base-Base interactions energy: -243.828 where: short stacking energy: -93.334 Base-Backbone interact. energy: -0.288 local terms energy: -109.624922 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -345.517407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.517407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.517407 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -102.139 Base-Backbone interact. energy: 1.022 local terms energy: -111.259959 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -352.023593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.023593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.023593 (E_RNA) where: Base-Base interactions energy: -250.147 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.303 local terms energy: -101.573665 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -321.039739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.039739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039739 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.403 local terms energy: -100.790464 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -313.230696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230696 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.167 local terms energy: -104.773962 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -294.467223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.467223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.467223 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -80.005 Base-Backbone interact. energy: -1.393 local terms energy: -91.433040 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -190.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.420246 (E_RNA) where: Base-Base interactions energy: -99.946 where: short stacking energy: -52.405 Base-Backbone interact. energy: 1.921 local terms energy: -92.394298 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -193.578091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578091 (E_RNA) where: Base-Base interactions energy: -117.742 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.129 local terms energy: -75.707312 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -11.450 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -108.735817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.735817 (E_RNA) where: Base-Base interactions energy: -39.463 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.193 local terms energy: -69.080123 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -371.135124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.135124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.135124 (E_RNA) where: Base-Base interactions energy: -252.981 where: short stacking energy: -94.313 Base-Backbone interact. energy: 0.889 local terms energy: -119.042796 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -368.869863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.869863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.869863 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.546 local terms energy: -110.547807 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.413 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -358.940184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.940184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.940184 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -96.621 Base-Backbone interact. energy: -1.287 local terms energy: -116.465729 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.803 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -342.948436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.948436 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.215 local terms energy: -109.062727 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -337.675558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.675558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.675558 (E_RNA) where: Base-Base interactions energy: -225.364 where: short stacking energy: -102.160 Base-Backbone interact. energy: -0.575 local terms energy: -111.736633 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -332.452157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.452157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.452157 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.322 local terms energy: -107.985331 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -302.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417552 (E_RNA) where: Base-Base interactions energy: -196.417 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.683 local terms energy: -105.317089 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -184.334936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.334936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.334936 (E_RNA) where: Base-Base interactions energy: -94.323 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.187 local terms energy: -89.824289 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -10.271 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -206.481733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.481733 (E_RNA) where: Base-Base interactions energy: -126.935 where: short stacking energy: -57.964 Base-Backbone interact. energy: 1.516 local terms energy: -81.062980 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -11.441 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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -132.833215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.833215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.833215 (E_RNA) where: Base-Base interactions energy: -73.242 where: short stacking energy: -42.858 Base-Backbone interact. energy: 1.875 local terms energy: -61.466088 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.981 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -368.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175432 (E_RNA) where: Base-Base interactions energy: -256.679 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.197 local terms energy: -111.299562 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -362.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456343 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.551 local terms energy: -114.387697 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -341.719449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.719449 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.172 local terms energy: -102.007358 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -334.187825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.187825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.187825 (E_RNA) where: Base-Base interactions energy: -223.936 where: short stacking energy: -94.991 Base-Backbone interact. energy: 0.812 local terms energy: -111.063912 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -318.967143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.967143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.967143 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.604 local terms energy: -102.814265 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -14.908 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -317.194638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194638 (E_RNA) where: Base-Base interactions energy: -214.824 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.063 local terms energy: -102.308146 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -311.213741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.213741 (E_RNA) where: Base-Base interactions energy: -212.368 where: short stacking energy: -98.361 Base-Backbone interact. energy: 0.452 local terms energy: -99.298258 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -14.689 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -179.749430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.749430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.749430 (E_RNA) where: Base-Base interactions energy: -100.145 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.976 local terms energy: -78.629050 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -4.930 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: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -175.861934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.861934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861934 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -53.957 Base-Backbone interact. energy: -1.589 local terms energy: -75.907224 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -8.913 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -106.172000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.172000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.172000 (E_RNA) where: Base-Base interactions energy: -34.455 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.345 local terms energy: -71.371970 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -5.259 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -365.079803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079803 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -97.227 Base-Backbone interact. energy: -0.191 local terms energy: -116.157071 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -366.577077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.577077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.577077 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -103.479 Base-Backbone interact. energy: -1.432 local terms energy: -110.941363 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -354.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.027676 (E_RNA) where: Base-Base interactions energy: -246.713 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.176 local terms energy: -107.139341 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.930 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: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -332.386688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386688 (E_RNA) where: Base-Base interactions energy: -218.981 where: short stacking energy: -101.897 Base-Backbone interact. energy: 0.076 local terms energy: -113.481169 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.933 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -336.906612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.906612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906612 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.713 local terms energy: -102.617526 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -320.560594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.560594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.560594 (E_RNA) where: Base-Base interactions energy: -214.778 where: short stacking energy: -98.068 Base-Backbone interact. energy: -0.100 local terms energy: -105.682275 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.200 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: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -320.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.621778 (E_RNA) where: Base-Base interactions energy: -225.577 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.147 local terms energy: -94.897778 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.552 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -212.461952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461952 (E_RNA) where: Base-Base interactions energy: -146.222 where: short stacking energy: -52.511 Base-Backbone interact. energy: -0.219 local terms energy: -66.020239 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -7.060 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -156.095659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.095659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.095659 (E_RNA) where: Base-Base interactions energy: -81.787 where: short stacking energy: -44.732 Base-Backbone interact. energy: 2.209 local terms energy: -76.517252 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -106.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850711 (E_RNA) where: Base-Base interactions energy: -36.409 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.237 local terms energy: -70.204309 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -361.872994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872994 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.217 local terms energy: -112.575131 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -19.468 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -355.377812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.377812 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.945 local terms energy: -105.500392 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -356.110813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.110813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110813 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.263 local terms energy: -112.158346 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.938 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: 317 Temperature: 1.050000 Total energy: -333.088665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088665 (E_RNA) where: Base-Base interactions energy: -222.164 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.695 local terms energy: -110.229719 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -17.705 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -332.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.700975 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -95.846 Base-Backbone interact. energy: -3.194 local terms energy: -108.893743 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -28.004 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -326.132205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.132205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.132205 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.187 local terms energy: -104.467549 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -297.435168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435168 (E_RNA) where: Base-Base interactions energy: -196.967 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.217 local terms energy: -100.250530 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -207.027893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.027893 (E_RNA) where: Base-Base interactions energy: -123.733 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.408 local terms energy: -82.886897 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -167.449759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.449759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.449759 (E_RNA) where: Base-Base interactions energy: -90.512 where: short stacking energy: -44.413 Base-Backbone interact. energy: 0.214 local terms energy: -77.152479 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -4.418 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -121.825239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.825239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.825239 (E_RNA) where: Base-Base interactions energy: -53.042 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.521 local terms energy: -68.262080 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -370.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.708052 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.111 local terms energy: -112.670401 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -360.128057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.128057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.128057 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.323 local terms energy: -113.076875 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -23.031 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -350.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.831101 (E_RNA) where: Base-Base interactions energy: -236.988 where: short stacking energy: -105.026 Base-Backbone interact. energy: -0.301 local terms energy: -113.541207 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.570 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -354.682624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.682624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682624 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.816 local terms energy: -104.776981 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -325.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212667 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.807 local terms energy: -98.247613 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -319.208347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.208347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.208347 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.732 local terms energy: -99.647063 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -25.430 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -304.833111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.833111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833111 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -83.300 Base-Backbone interact. energy: -0.089 local terms energy: -103.274305 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -214.169154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.169154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.169154 (E_RNA) where: Base-Base interactions energy: -125.222 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.214 local terms energy: -88.732689 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -176.885772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.885772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.885772 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -57.284 Base-Backbone interact. energy: 1.218 local terms energy: -77.380784 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -108.193241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.193241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.193241 (E_RNA) where: Base-Base interactions energy: -52.515 where: short stacking energy: -35.045 Base-Backbone interact. energy: -0.234 local terms energy: -55.444590 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -370.163132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.163132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163132 (E_RNA) where: Base-Base interactions energy: -252.734 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.212 local terms energy: -117.217140 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -26.275 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -357.087061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087061 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.439 local terms energy: -103.257875 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -347.431495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431495 (E_RNA) where: Base-Base interactions energy: -226.269 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.317 local terms energy: -120.845702 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -14.856 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -349.049134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.049134 (E_RNA) where: Base-Base interactions energy: -245.268 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.675 local terms energy: -103.106226 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -329.033599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.033599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033599 (E_RNA) where: Base-Base interactions energy: -226.879 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.302 local terms energy: -101.851767 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -314.652778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.652778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.652778 (E_RNA) where: Base-Base interactions energy: -223.072 where: short stacking energy: -91.545 Base-Backbone interact. energy: 1.544 local terms energy: -93.125134 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -315.476388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.476388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.476388 (E_RNA) where: Base-Base interactions energy: -214.966 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.136 local terms energy: -100.374217 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -21.703 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -178.470481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.470481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470481 (E_RNA) where: Base-Base interactions energy: -88.254 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.244 local terms energy: -89.972078 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -12.909 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -172.691333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.691333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.691333 (E_RNA) where: Base-Base interactions energy: -101.316 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.198 local terms energy: -71.176905 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -116.820800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.820800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.820800 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -32.297 Base-Backbone interact. energy: -2.207 local terms energy: -69.623797 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -11.996 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -371.227915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.227915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.227915 (E_RNA) where: Base-Base interactions energy: -257.838 where: short stacking energy: -102.676 Base-Backbone interact. energy: 0.043 local terms energy: -113.432764 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -368.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549833 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.042 local terms energy: -111.380857 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -338.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646012 (E_RNA) where: Base-Base interactions energy: -222.652 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.368 local terms energy: -115.626599 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -342.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.566688 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.604 local terms energy: -107.595543 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -317.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519445 (E_RNA) where: Base-Base interactions energy: -216.048 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.471 local terms energy: -101.000155 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -323.850379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.850379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.850379 (E_RNA) where: Base-Base interactions energy: -228.723 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.280 local terms energy: -94.847927 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -23.837 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: 320 Temperature: 1.200000 Total energy: -317.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.724322 (E_RNA) where: Base-Base interactions energy: -217.326 where: short stacking energy: -100.057 Base-Backbone interact. energy: -0.080 local terms energy: -100.317626 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -16.643 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -188.926222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.926222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.926222 (E_RNA) where: Base-Base interactions energy: -115.214 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.234 local terms energy: -73.477789 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -116.661439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.661439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.661439 (E_RNA) where: Base-Base interactions energy: -54.625 where: short stacking energy: -49.333 Base-Backbone interact. energy: 1.545 local terms energy: -63.581822 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -4.851 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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -108.477475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.477475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.477475 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -40.224 Base-Backbone interact. energy: 2.226 local terms energy: -71.668961 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -0.139 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -364.077159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077159 (E_RNA) where: Base-Base interactions energy: -247.690 where: short stacking energy: -101.267 Base-Backbone interact. energy: 2.672 local terms energy: -119.059356 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -28.666 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -364.232419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.232419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.232419 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -99.135 Base-Backbone interact. energy: 2.230 local terms energy: -115.565686 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.841 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: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -348.800372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.800372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800372 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -108.844 Base-Backbone interact. energy: 0.202 local terms energy: -117.540375 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -18.391 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -355.680354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.680354 (E_RNA) where: Base-Base interactions energy: -251.146 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.140 local terms energy: -104.393649 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -312.797626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797626 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.003 local terms energy: -96.698343 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -12.805 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -327.446508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.446508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.446508 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.868 local terms energy: -106.413794 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -317.943449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943449 (E_RNA) where: Base-Base interactions energy: -210.196 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.711 local terms energy: -107.036251 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.328 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: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -129.772575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.772575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.772575 (E_RNA) where: Base-Base interactions energy: -53.206 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.360 local terms energy: -76.206955 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -175.137055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.137055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.137055 (E_RNA) where: Base-Base interactions energy: -90.664 where: short stacking energy: -55.806 Base-Backbone interact. energy: 0.213 local terms energy: -84.685856 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -109.794594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.794594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.794594 (E_RNA) where: Base-Base interactions energy: -40.920 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.167 local terms energy: -68.707257 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.284 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -373.839342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.839342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.839342 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.181 local terms energy: -119.567237 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.373 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -359.357414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.357414 (E_RNA) where: Base-Base interactions energy: -257.670 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.507 local terms energy: -101.180386 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -353.286884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286884 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.505 local terms energy: -119.246372 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -31.830 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -338.741012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.741012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.741012 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.625 local terms energy: -102.352691 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -341.032095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.032095 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.181 local terms energy: -117.621185 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -318.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.924483 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.468 local terms energy: -100.305977 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -29.190 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -306.580158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.580158 (E_RNA) where: Base-Base interactions energy: -217.072 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.231 local terms energy: -89.277562 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -121.043810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.043810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.043810 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.277 local terms energy: -70.455135 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -177.946797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.946797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.946797 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -55.826 Base-Backbone interact. energy: 0.017 local terms energy: -77.682857 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -12.214 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -120.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.148174 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.781 local terms energy: -64.695138 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.515 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: 323 Temperature: 0.900000 Total energy: -365.011369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.011369 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -100.444 Base-Backbone interact. energy: -0.508 local terms energy: -113.913373 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -354.096772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.096772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.096772 (E_RNA) where: Base-Base interactions energy: -237.482 where: short stacking energy: -107.713 Base-Backbone interact. energy: -0.165 local terms energy: -116.449640 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -367.728488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.728488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.728488 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.297 local terms energy: -108.751769 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -330.579778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.579778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.579778 (E_RNA) where: Base-Base interactions energy: -225.677 where: short stacking energy: -102.889 Base-Backbone interact. energy: -1.722 local terms energy: -103.180618 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -349.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.682564 (E_RNA) where: Base-Base interactions energy: -241.948 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.494 local terms energy: -107.240452 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -314.146141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.146141 (E_RNA) where: Base-Base interactions energy: -213.189 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.277 local terms energy: -100.680729 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -314.106489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.106489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.106489 (E_RNA) where: Base-Base interactions energy: -218.262 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.445 local terms energy: -95.400165 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -175.863438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.863438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.863438 (E_RNA) where: Base-Base interactions energy: -102.442 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.266 local terms energy: -73.155532 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -123.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.114554 (E_RNA) where: Base-Base interactions energy: -60.854 where: short stacking energy: -34.472 Base-Backbone interact. energy: -1.018 local terms energy: -61.242429 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: 3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -115.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.906141 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -43.570 Base-Backbone interact. energy: -0.238 local terms energy: -62.834282 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -7.603 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -354.695962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.695962 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.555 local terms energy: -117.516987 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -357.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.331862 (E_RNA) where: Base-Base interactions energy: -250.142 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.244 local terms energy: -106.945088 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.917 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: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -369.428801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.428801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428801 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -102.382 Base-Backbone interact. energy: -1.011 local terms energy: -108.140654 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -31.065 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -328.608408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.608408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608408 (E_RNA) where: Base-Base interactions energy: -224.141 where: short stacking energy: -91.790 Base-Backbone interact. energy: -0.108 local terms energy: -104.359884 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -309.008692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.008692 (E_RNA) where: Base-Base interactions energy: -209.784 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.156 local terms energy: -99.068908 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -335.090845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.090845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.090845 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.472 local terms energy: -104.323406 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -22.638 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -296.051122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.051122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.051122 (E_RNA) where: Base-Base interactions energy: -197.318 where: short stacking energy: -80.983 Base-Backbone interact. energy: -0.326 local terms energy: -98.407628 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -186.826408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.826408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.826408 (E_RNA) where: Base-Base interactions energy: -104.113 where: short stacking energy: -54.832 Base-Backbone interact. energy: 0.515 local terms energy: -83.229171 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -128.481398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.481398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.481398 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -52.739 Base-Backbone interact. energy: 1.291 local terms energy: -77.832825 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -113.483440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.483440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.483440 (E_RNA) where: Base-Base interactions energy: -45.602 where: short stacking energy: -29.510 Base-Backbone interact. energy: 1.787 local terms energy: -69.668844 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: 0.132 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -362.742367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.742367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.742367 (E_RNA) where: Base-Base interactions energy: -241.029 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.079 local terms energy: -121.633861 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -360.676621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.676621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.676621 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -94.608 Base-Backbone interact. energy: -1.018 local terms energy: -112.148568 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -355.759184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.759184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.759184 (E_RNA) where: Base-Base interactions energy: -246.572 where: short stacking energy: -96.192 Base-Backbone interact. energy: 0.056 local terms energy: -109.242497 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -338.063583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.063583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.063583 (E_RNA) where: Base-Base interactions energy: -224.120 where: short stacking energy: -103.055 Base-Backbone interact. energy: -2.368 local terms energy: -111.575936 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -311.886638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886638 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -88.029 Base-Backbone interact. energy: -1.356 local terms energy: -104.619521 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -337.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.621025 (E_RNA) where: Base-Base interactions energy: -234.315 where: short stacking energy: -90.506 Base-Backbone interact. energy: 0.061 local terms energy: -103.366620 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -296.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.356826 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.626 local terms energy: -100.720441 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.223 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -134.959603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.959603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.959603 (E_RNA) where: Base-Base interactions energy: -71.230 where: short stacking energy: -37.818 Base-Backbone interact. energy: 0.288 local terms energy: -64.017024 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -159.471878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.471878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.471878 (E_RNA) where: Base-Base interactions energy: -76.839 where: short stacking energy: -33.542 Base-Backbone interact. energy: 0.667 local terms energy: -83.299103 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -120.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.418216 (E_RNA) where: Base-Base interactions energy: -53.186 where: short stacking energy: -53.186 Base-Backbone interact. energy: 0.918 local terms energy: -68.150887 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -360.492088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.492088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.492088 (E_RNA) where: Base-Base interactions energy: -234.789 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.009 local terms energy: -125.694649 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -363.431062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.431062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.431062 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.734 local terms energy: -110.689133 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -353.841780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.841780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.841780 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -103.492 Base-Backbone interact. energy: -1.116 local terms energy: -114.475547 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -11.530 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -323.780500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.780500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780500 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.091 local terms energy: -94.314097 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.965 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -311.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.954759 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.924 local terms energy: -102.799179 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -302.815287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.815287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.815287 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.087 local terms energy: -100.052757 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -19.976 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -297.141948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.141948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.141948 (E_RNA) where: Base-Base interactions energy: -196.679 where: short stacking energy: -85.322 Base-Backbone interact. energy: -1.576 local terms energy: -98.886694 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -179.782340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.782340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.782340 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -54.411 Base-Backbone interact. energy: -0.310 local terms energy: -78.982458 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -6.883 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -127.334543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.334543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.334543 (E_RNA) where: Base-Base interactions energy: -57.267 where: short stacking energy: -52.917 Base-Backbone interact. energy: 0.534 local terms energy: -70.601610 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -151.237678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.237678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.237678 (E_RNA) where: Base-Base interactions energy: -80.164 where: short stacking energy: -50.521 Base-Backbone interact. energy: -0.250 local terms energy: -70.823535 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -359.046453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.046453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.046453 (E_RNA) where: Base-Base interactions energy: -238.021 where: short stacking energy: -111.107 Base-Backbone interact. energy: -1.081 local terms energy: -119.944519 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -368.527005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.527005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.527005 (E_RNA) where: Base-Base interactions energy: -251.505 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.425 local terms energy: -116.596142 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.837 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: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -347.521841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.521841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521841 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -94.094 Base-Backbone interact. energy: -0.158 local terms energy: -110.114827 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -339.926176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.926176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.926176 (E_RNA) where: Base-Base interactions energy: -245.785 where: short stacking energy: -90.988 Base-Backbone interact. energy: -0.132 local terms energy: -94.009074 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.169 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: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -320.685170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.685170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.685170 (E_RNA) where: Base-Base interactions energy: -217.400 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.279 local terms energy: -103.006110 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -14.167 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -308.740232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.740232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.740232 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.570 local terms energy: -100.607497 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -25.437 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -316.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.948191 (E_RNA) where: Base-Base interactions energy: -216.620 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.178 local terms energy: -100.149980 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -202.354728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.354728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.354728 (E_RNA) where: Base-Base interactions energy: -125.054 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.665 local terms energy: -76.635646 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -136.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.581591 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.209 local terms energy: -69.479891 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -155.690091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.690091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.690091 (E_RNA) where: Base-Base interactions energy: -87.674 where: short stacking energy: -32.611 Base-Backbone interact. energy: 1.292 local terms energy: -69.308842 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -378.452018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.452018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.452018 (E_RNA) where: Base-Base interactions energy: -264.149 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.597 local terms energy: -113.706517 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -362.312894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.312894 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -112.124 Base-Backbone interact. energy: -1.196 local terms energy: -121.086183 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -18.836 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -342.546035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.546035 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -94.129 Base-Backbone interact. energy: -1.424 local terms energy: -102.088811 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -345.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.046289 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.287 local terms energy: -98.606641 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -324.131029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.131029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.131029 (E_RNA) where: Base-Base interactions energy: -208.483 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.143 local terms energy: -115.505521 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -314.211241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211241 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.287 local terms energy: -99.127715 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -175.577239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.577239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.577239 (E_RNA) where: Base-Base interactions energy: -97.457 where: short stacking energy: -52.714 Base-Backbone interact. energy: -0.626 local terms energy: -77.495030 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -9.844 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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -297.939494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.939494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.939494 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.488 local terms energy: -90.400308 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -129.098865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098865 (E_RNA) where: Base-Base interactions energy: -62.400 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.493 local terms energy: -66.206559 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.114 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -126.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.548907 (E_RNA) where: Base-Base interactions energy: -55.442 where: short stacking energy: -32.950 Base-Backbone interact. energy: 0.387 local terms energy: -71.494041 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -375.476351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.476351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.476351 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.418 local terms energy: -104.612997 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -357.339475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.339475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.339475 (E_RNA) where: Base-Base interactions energy: -252.664 where: short stacking energy: -98.812 Base-Backbone interact. energy: -1.157 local terms energy: -103.517688 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -340.421240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.421240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.421240 (E_RNA) where: Base-Base interactions energy: -232.279 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.029 local terms energy: -108.112645 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -346.240749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.240749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.240749 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -93.988 Base-Backbone interact. energy: 0.537 local terms energy: -99.631062 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -326.320810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.320810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.320810 (E_RNA) where: Base-Base interactions energy: -212.802 where: short stacking energy: -93.380 Base-Backbone interact. energy: 0.048 local terms energy: -113.566854 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -319.333702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.333702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.333702 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.381 local terms energy: -107.061814 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -175.893673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.893673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.893673 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.240 local terms energy: -74.132478 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -8.869 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -297.722775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.722775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722775 (E_RNA) where: Base-Base interactions energy: -197.160 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.297 local terms energy: -100.265511 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -136.825663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.825663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.825663 (E_RNA) where: Base-Base interactions energy: -63.973 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.214 local terms energy: -72.638380 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -110.889163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.889163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.889163 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.269 local terms energy: -79.675510 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -381.264560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.264560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.264560 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -100.915 Base-Backbone interact. energy: 4.920 local terms energy: -116.089926 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -367.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.422232 (E_RNA) where: Base-Base interactions energy: -257.800 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.776 local terms energy: -108.845995 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -355.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.964369 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.154 local terms energy: -102.486516 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -22.688 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: 330 Temperature: 1.050000 Total energy: -346.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.541419 (E_RNA) where: Base-Base interactions energy: -225.551 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.691 local terms energy: -120.298609 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -322.268637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.268637 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.144 local terms energy: -105.811381 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -324.863286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.863286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.863286 (E_RNA) where: Base-Base interactions energy: -227.232 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.074 local terms energy: -97.556787 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -294.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.328099 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.583 local terms energy: -88.457124 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -15.614 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -206.310337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.310337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.310337 (E_RNA) where: Base-Base interactions energy: -138.570 where: short stacking energy: -63.375 Base-Backbone interact. energy: 0.131 local terms energy: -67.871170 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -7.118 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -117.727001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.727001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.727001 (E_RNA) where: Base-Base interactions energy: -43.432 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.405 local terms energy: -73.890087 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -5.395 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -124.482507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.482507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.482507 (E_RNA) where: Base-Base interactions energy: -49.044 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.212 local terms energy: -75.226943 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -6.065 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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -380.343685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.343685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.343685 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.170 local terms energy: -113.349440 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -376.885679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.885679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.885679 (E_RNA) where: Base-Base interactions energy: -260.181 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.206 local terms energy: -116.498590 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -358.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.086471 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.621 local terms energy: -102.838436 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -344.946645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.946645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.946645 (E_RNA) where: Base-Base interactions energy: -230.574 where: short stacking energy: -103.537 Base-Backbone interact. energy: 0.195 local terms energy: -114.567392 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -20.292 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -328.441708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.441708 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.189 local terms energy: -104.821051 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -319.284818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.284818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.284818 (E_RNA) where: Base-Base interactions energy: -215.532 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.111 local terms energy: -103.641521 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.077 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -322.571421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.571421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.571421 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -96.540 Base-Backbone interact. energy: -2.337 local terms energy: -99.667986 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -234.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.240254 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.443 local terms energy: -79.460197 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -128.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.156387 (E_RNA) where: Base-Base interactions energy: -51.187 where: short stacking energy: -50.207 Base-Backbone interact. energy: -0.066 local terms energy: -76.903657 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -99.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.918926 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.338 local terms energy: -72.730889 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -6.270 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -381.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.847883 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.269 local terms energy: -112.320349 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -364.509327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.509327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.509327 (E_RNA) where: Base-Base interactions energy: -254.105 where: short stacking energy: -90.567 Base-Backbone interact. energy: -0.433 local terms energy: -109.971518 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -337.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.760970 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.055 local terms energy: -108.860888 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -15.186 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -340.901642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.901642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.901642 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.291 local terms energy: -101.057605 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -338.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.018087 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.719 local terms energy: -105.385418 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -312.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785593 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -92.573 Base-Backbone interact. energy: -0.135 local terms energy: -97.452743 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -326.246742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246742 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.004 local terms energy: -108.387572 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -265.983928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983928 (E_RNA) where: Base-Base interactions energy: -174.094 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.640 local terms energy: -91.249836 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -113.648648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.648648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.648648 (E_RNA) where: Base-Base interactions energy: -42.428 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.275 local terms energy: -70.945693 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.434 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -145.981535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.981535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.981535 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -54.502 Base-Backbone interact. energy: 0.159 local terms energy: -75.063849 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -368.424536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424536 (E_RNA) where: Base-Base interactions energy: -256.760 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.359 local terms energy: -111.305957 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -363.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.719304 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.017 local terms energy: -96.914497 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -347.579111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.579111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.579111 (E_RNA) where: Base-Base interactions energy: -235.195 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.033 local terms energy: -112.350670 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -339.353202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.353202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.353202 (E_RNA) where: Base-Base interactions energy: -232.756 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.086 local terms energy: -106.510899 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -335.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.451483 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -89.699 Base-Backbone interact. energy: -0.393 local terms energy: -101.349451 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -331.057863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057863 (E_RNA) where: Base-Base interactions energy: -223.692 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.055 local terms energy: -107.311386 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -16.730 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -296.932768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.932768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.932768 (E_RNA) where: Base-Base interactions energy: -195.265 where: short stacking energy: -85.282 Base-Backbone interact. energy: -0.988 local terms energy: -100.679722 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -271.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.847697 (E_RNA) where: Base-Base interactions energy: -175.525 where: short stacking energy: -84.659 Base-Backbone interact. energy: -0.150 local terms energy: -96.172413 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -128.423147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.423147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.423147 (E_RNA) where: Base-Base interactions energy: -49.530 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.144 local terms energy: -78.749132 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -145.819045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.819045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.819045 (E_RNA) where: Base-Base interactions energy: -77.739 where: short stacking energy: -44.286 Base-Backbone interact. energy: 2.477 local terms energy: -70.556543 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -374.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419585 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.264 local terms energy: -120.869615 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -18.499 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -365.158186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.158186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.158186 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.441 local terms energy: -107.812160 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -347.595544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.595544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.595544 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.476 local terms energy: -107.423060 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -331.936109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.936109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936109 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.816 local terms energy: -103.450264 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.188 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -343.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.937589 (E_RNA) where: Base-Base interactions energy: -239.810 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.202 local terms energy: -103.925465 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.800 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -329.493074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493074 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.347 local terms energy: -96.552681 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -299.147426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.147426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.147426 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.174 local terms energy: -94.087293 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -20.023 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -288.550088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.550088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.550088 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -84.646 Base-Backbone interact. energy: -1.052 local terms energy: -81.291662 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -2.537 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -147.852312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.852312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.852312 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.362 local terms energy: -72.943293 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -119.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.249406 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -42.362 Base-Backbone interact. energy: 0.811 local terms energy: -68.571853 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -378.136396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136396 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.808 local terms energy: -114.631218 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -354.170809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.170809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170809 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.058 local terms energy: -114.054282 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -371.276805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276805 (E_RNA) where: Base-Base interactions energy: -260.710 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.309 local terms energy: -110.257378 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -351.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.377600 (E_RNA) where: Base-Base interactions energy: -237.030 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.325 local terms energy: -114.023393 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -28.082 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -325.207643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.207643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.207643 (E_RNA) where: Base-Base interactions energy: -217.133 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.070 local terms energy: -108.004584 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.708 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -328.963982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.963982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.963982 (E_RNA) where: Base-Base interactions energy: -228.133 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.108 local terms energy: -100.722855 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -301.426990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.426990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.426990 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -92.852 Base-Backbone interact. energy: 0.062 local terms energy: -90.647609 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -299.368590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.368590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.368590 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.606 local terms energy: -100.342377 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -126.360527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360527 (E_RNA) where: Base-Base interactions energy: -62.355 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.209 local terms energy: -63.796624 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -109.689413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689413 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -39.202 Base-Backbone interact. energy: 2.103 local terms energy: -64.978427 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -7.429 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -369.688713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688713 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.454 local terms energy: -116.837658 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -19.021 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: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -358.299278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.299278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.299278 (E_RNA) where: Base-Base interactions energy: -231.917 where: short stacking energy: -104.560 Base-Backbone interact. energy: -1.858 local terms energy: -124.524420 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -31.000 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -364.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.394322 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -92.270 Base-Backbone interact. energy: 0.560 local terms energy: -106.088012 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -14.341 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -338.916974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.916974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.916974 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.101 local terms energy: -120.674695 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -337.981207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.981207 (E_RNA) where: Base-Base interactions energy: -237.633 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.716 local terms energy: -99.632266 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -316.375284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.375284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.375284 (E_RNA) where: Base-Base interactions energy: -214.921 where: short stacking energy: -91.301 Base-Backbone interact. energy: 0.448 local terms energy: -101.901742 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -296.925001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.925001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.925001 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -76.995 Base-Backbone interact. energy: 0.007 local terms energy: -99.461337 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.572 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -302.368956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368956 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.307 local terms energy: -104.652600 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.404 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: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -118.615956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.615956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.615956 (E_RNA) where: Base-Base interactions energy: -45.002 where: short stacking energy: -45.002 Base-Backbone interact. energy: -0.133 local terms energy: -73.480882 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -121.020725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020725 (E_RNA) where: Base-Base interactions energy: -59.428 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.338 local terms energy: -61.254577 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -385.567375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.567375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567375 (E_RNA) where: Base-Base interactions energy: -266.574 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.817 local terms energy: -118.176035 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -370.044348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.044348 (E_RNA) where: Base-Base interactions energy: -255.754 where: short stacking energy: -96.623 Base-Backbone interact. energy: -1.048 local terms energy: -113.241690 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -350.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.946001 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.764 local terms energy: -107.241195 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -332.095543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095543 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -99.811 Base-Backbone interact. energy: 1.086 local terms energy: -109.312909 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -13.772 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -337.544327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544327 (E_RNA) where: Base-Base interactions energy: -226.182 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.097 local terms energy: -111.265072 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -319.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.078282 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.071 local terms energy: -112.834048 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -322.009721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.009721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.009721 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.280 local terms energy: -100.210233 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -304.841935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.841935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.841935 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -91.531 Base-Backbone interact. energy: 1.989 local terms energy: -91.300439 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -181.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.357326 (E_RNA) where: Base-Base interactions energy: -106.457 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.760 local terms energy: -74.140565 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -119.802761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802761 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -47.635 Base-Backbone interact. energy: -0.887 local terms energy: -71.380643 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -5.733 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -376.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.497813 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.827 local terms energy: -114.069026 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -374.312979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.312979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.312979 (E_RNA) where: Base-Base interactions energy: -265.832 where: short stacking energy: -92.027 Base-Backbone interact. energy: 2.629 local terms energy: -111.109796 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -26.998 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -354.343916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.343916 (E_RNA) where: Base-Base interactions energy: -238.512 where: short stacking energy: -110.434 Base-Backbone interact. energy: 0.353 local terms energy: -116.185056 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -331.484706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.484706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.484706 (E_RNA) where: Base-Base interactions energy: -220.739 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.223 local terms energy: -110.522555 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -343.893157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.893157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.893157 (E_RNA) where: Base-Base interactions energy: -240.827 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.928 local terms energy: -102.138106 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -322.135647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.135647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.135647 (E_RNA) where: Base-Base interactions energy: -222.564 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.239 local terms energy: -99.331756 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -24.348 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -311.064433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.064433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.064433 (E_RNA) where: Base-Base interactions energy: -208.509 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.225 local terms energy: -102.330375 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -298.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.481073 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.149 local terms energy: -92.917044 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.923 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -162.449092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.449092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449092 (E_RNA) where: Base-Base interactions energy: -83.041 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.126 local terms energy: -79.281824 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -5.230 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -139.200535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.200535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.200535 (E_RNA) where: Base-Base interactions energy: -66.390 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.272 local terms energy: -72.538665 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -371.266172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.266172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.266172 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -103.606 Base-Backbone interact. energy: -1.778 local terms energy: -110.470173 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -370.579836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.579836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.579836 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.646 local terms energy: -123.271220 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -32.571 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -360.975421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.975421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.975421 (E_RNA) where: Base-Base interactions energy: -244.998 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.845 local terms energy: -115.133233 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -345.445750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.445750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.445750 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -97.209 Base-Backbone interact. energy: -2.163 local terms energy: -109.008856 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -324.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.036264 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -97.506 Base-Backbone interact. energy: 0.193 local terms energy: -94.329344 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -302.988887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.988887 (E_RNA) where: Base-Base interactions energy: -217.732 where: short stacking energy: -89.642 Base-Backbone interact. energy: -1.716 local terms energy: -83.541037 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -302.385482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385482 (E_RNA) where: Base-Base interactions energy: -206.525 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.468 local terms energy: -95.392796 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -290.709774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.709774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.709774 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -75.121 Base-Backbone interact. energy: 0.257 local terms energy: -95.562462 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -167.451678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.451678 (E_RNA) where: Base-Base interactions energy: -88.065 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.262 local terms energy: -79.125170 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.239 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -114.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.868263 (E_RNA) where: Base-Base interactions energy: -50.732 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.106 local terms energy: -64.030693 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -5.458 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -361.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.956160 (E_RNA) where: Base-Base interactions energy: -244.104 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.094 local terms energy: -117.757942 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -26.989 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -362.748425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.748425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.748425 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.323 local terms energy: -112.343469 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -358.617869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.617869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.617869 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.137 local terms energy: -107.777097 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -355.904414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.904414 (E_RNA) where: Base-Base interactions energy: -250.808 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.729 local terms energy: -104.367354 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -330.586533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.586533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.586533 (E_RNA) where: Base-Base interactions energy: -228.937 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.950 local terms energy: -100.699326 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -317.483715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.483715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.483715 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -84.852 Base-Backbone interact. energy: 0.008 local terms energy: -102.268921 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -299.836379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.836379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.836379 (E_RNA) where: Base-Base interactions energy: -213.739 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.127 local terms energy: -85.971156 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -18.993 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -297.140659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.140659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.140659 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -83.448 Base-Backbone interact. energy: 1.564 local terms energy: -92.775287 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -13.988 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -123.029495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.029495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.029495 (E_RNA) where: Base-Base interactions energy: -44.368 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.374 local terms energy: -78.287509 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -155.707776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.707776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.707776 (E_RNA) where: Base-Base interactions energy: -87.686 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.571 local terms energy: -67.451272 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -1.929 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -368.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.705577 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -115.301 Base-Backbone interact. energy: -0.319 local terms energy: -116.059535 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.373 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -355.886359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.886359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.886359 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.153 local terms energy: -105.384621 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -21.903 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -361.543721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543721 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -99.556 Base-Backbone interact. energy: -1.149 local terms energy: -109.485223 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.003 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -348.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.345680 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -100.568 Base-Backbone interact. energy: -1.074 local terms energy: -107.751231 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.051 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -313.003062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.003062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.003062 (E_RNA) where: Base-Base interactions energy: -209.441 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.151 local terms energy: -103.411749 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -317.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.500845 (E_RNA) where: Base-Base interactions energy: -215.142 where: short stacking energy: -81.901 Base-Backbone interact. energy: -1.290 local terms energy: -101.069006 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -312.827107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.827107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.827107 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.049 local terms energy: -99.794101 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.482 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -304.321716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.321716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.321716 (E_RNA) where: Base-Base interactions energy: -212.535 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.417 local terms energy: -91.369524 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -133.724944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.724944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.724944 (E_RNA) where: Base-Base interactions energy: -49.024 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.095 local terms energy: -84.606609 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -12.606 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -130.930427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.930427 (E_RNA) where: Base-Base interactions energy: -64.002 where: short stacking energy: -33.905 Base-Backbone interact. energy: -0.603 local terms energy: -66.325084 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -364.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082223 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -101.286 Base-Backbone interact. energy: -1.095 local terms energy: -113.530576 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -362.031072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031072 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -113.861 Base-Backbone interact. energy: 2.340 local terms energy: -122.966299 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -35.230 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -359.181436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.181436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181436 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.593 local terms energy: -105.373260 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -329.948879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.948879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.948879 (E_RNA) where: Base-Base interactions energy: -227.778 where: short stacking energy: -96.495 Base-Backbone interact. energy: 0.185 local terms energy: -102.355077 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -325.366164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.366164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366164 (E_RNA) where: Base-Base interactions energy: -220.304 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.589 local terms energy: -104.473276 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -298.943672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.943672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.943672 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.423 local terms energy: -100.872937 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -313.063726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.063726 (E_RNA) where: Base-Base interactions energy: -210.487 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.359 local terms energy: -102.217540 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -26.526 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: 342 Temperature: 1.250000 Total energy: -300.249364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.249364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.249364 (E_RNA) where: Base-Base interactions energy: -197.834 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.219 local terms energy: -102.196474 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -120.070902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.070902 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.267 local terms energy: -66.468682 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -116.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.249757 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -47.290 Base-Backbone interact. energy: 2.150 local terms energy: -64.451087 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -2.213 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -365.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.212256 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.806 local terms energy: -108.091433 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -358.299884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.299884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.299884 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.153 local terms energy: -106.605220 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -344.963300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.963300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.963300 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.895 local terms energy: -109.478401 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -318.697506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.697506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697506 (E_RNA) where: Base-Base interactions energy: -213.458 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.650 local terms energy: -104.589328 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -350.098867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.098867 (E_RNA) where: Base-Base interactions energy: -239.163 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.382 local terms energy: -110.553940 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -315.076531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.076531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.076531 (E_RNA) where: Base-Base interactions energy: -211.948 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.393 local terms energy: -102.735418 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -305.852941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.852941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.852941 (E_RNA) where: Base-Base interactions energy: -200.293 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.778 local terms energy: -104.781914 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -303.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.748314 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.148 local terms energy: -100.358371 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -127.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.253147 (E_RNA) where: Base-Base interactions energy: -47.526 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.280 local terms energy: -79.447211 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -124.119819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119819 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.771 local terms energy: -68.217268 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -7.047 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -372.391527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.391527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.391527 (E_RNA) where: Base-Base interactions energy: -254.321 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.131 local terms energy: -117.939662 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -358.229420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229420 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.736 local terms energy: -113.792648 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -362.115284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.115284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.115284 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.060 local terms energy: -122.096208 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -329.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.825346 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.163 local terms energy: -107.086069 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.578 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -324.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.302829 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.138 local terms energy: -99.357338 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -331.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.442149 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.100 local terms energy: -101.438676 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -11.551 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -304.385809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385809 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.129 local terms energy: -100.478040 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -294.620769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.620769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.620769 (E_RNA) where: Base-Base interactions energy: -204.606 where: short stacking energy: -83.207 Base-Backbone interact. energy: -0.226 local terms energy: -89.788727 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.056 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -118.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.694001 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -34.124 Base-Backbone interact. energy: -0.348 local terms energy: -75.288011 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -9.069 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -119.017725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.017725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.017725 (E_RNA) where: Base-Base interactions energy: -52.903 where: short stacking energy: -41.616 Base-Backbone interact. energy: 0.341 local terms energy: -66.455959 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -5.638 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -362.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745792 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -92.459 Base-Backbone interact. energy: -1.501 local terms energy: -110.218352 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -369.909985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.909985 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.719 local terms energy: -128.432584 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -349.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.920953 (E_RNA) where: Base-Base interactions energy: -237.106 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.258 local terms energy: -112.557348 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -341.473052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473052 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.605 local terms energy: -104.644498 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -331.186767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186767 (E_RNA) where: Base-Base interactions energy: -233.124 where: short stacking energy: -96.621 Base-Backbone interact. energy: 0.324 local terms energy: -98.386737 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -322.465301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.465301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.465301 (E_RNA) where: Base-Base interactions energy: -221.692 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.184 local terms energy: -100.589088 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -9.307 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -329.857967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857967 (E_RNA) where: Base-Base interactions energy: -226.635 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.636 local terms energy: -102.587624 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -290.301407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.301407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301407 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.547 local terms energy: -93.549721 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -10.054 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -111.928735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.928735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.928735 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -44.391 Base-Backbone interact. energy: 0.051 local terms energy: -58.996132 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -117.269344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.269344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.269344 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.319 local terms energy: -66.706024 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.650 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -361.858855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.858855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858855 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.113 local terms energy: -113.548749 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -362.506126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.506126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506126 (E_RNA) where: Base-Base interactions energy: -236.856 where: short stacking energy: -111.639 Base-Backbone interact. energy: 0.180 local terms energy: -125.830126 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -347.208670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.208670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.208670 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -109.533 Base-Backbone interact. energy: 0.875 local terms energy: -114.848924 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -32.474 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -343.403938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.403938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.403938 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -89.308 Base-Backbone interact. energy: -0.993 local terms energy: -100.538070 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.252 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -329.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.416282 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -103.209 Base-Backbone interact. energy: 1.559 local terms energy: -103.604032 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -317.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.775618 (E_RNA) where: Base-Base interactions energy: -230.245 where: short stacking energy: -93.066 Base-Backbone interact. energy: 1.341 local terms energy: -88.871212 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -20.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -331.922846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.922846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.922846 (E_RNA) where: Base-Base interactions energy: -232.581 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.921 local terms energy: -98.421388 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -290.370155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.370155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.370155 (E_RNA) where: Base-Base interactions energy: -209.845 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.666 local terms energy: -79.858847 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -115.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.473910 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.510 local terms energy: -75.746963 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -4.831 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -119.274510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274510 (E_RNA) where: Base-Base interactions energy: -56.690 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.030 local terms energy: -62.553995 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -369.275861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.275861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.275861 (E_RNA) where: Base-Base interactions energy: -249.981 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.046 local terms energy: -119.249458 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -28.646 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -352.227153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.227153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.227153 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -106.517 Base-Backbone interact. energy: -0.870 local terms energy: -124.575554 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -354.700070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.700070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700070 (E_RNA) where: Base-Base interactions energy: -236.165 where: short stacking energy: -107.980 Base-Backbone interact. energy: -1.127 local terms energy: -117.408110 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.154 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -348.286485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.286485 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.002 local terms energy: -99.503278 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -327.695049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.695049 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -84.122 Base-Backbone interact. energy: 0.088 local terms energy: -106.368650 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -21.392 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -348.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.181983 (E_RNA) where: Base-Base interactions energy: -242.291 where: short stacking energy: -99.613 Base-Backbone interact. energy: 0.090 local terms energy: -105.980723 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -316.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.630199 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.253 local terms energy: -103.171734 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -303.601089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.601089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.601089 (E_RNA) where: Base-Base interactions energy: -212.765 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.153 local terms energy: -90.682781 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -17.651 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -121.865152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.865152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.865152 (E_RNA) where: Base-Base interactions energy: -43.425 where: short stacking energy: -43.425 Base-Backbone interact. energy: -0.286 local terms energy: -78.154312 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.804210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804210 (E_RNA) where: Base-Base interactions energy: -37.518 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.569 local terms energy: -70.716878 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: 3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -369.136457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.136457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136457 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.281 local terms energy: -116.443640 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.914 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -354.604924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.604924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604924 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.051 local terms energy: -119.733070 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.223 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -336.692288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.692288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.692288 (E_RNA) where: Base-Base interactions energy: -229.275 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.683 local terms energy: -106.733857 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.467 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -343.326245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.326245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.326245 (E_RNA) where: Base-Base interactions energy: -235.238 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.238 local terms energy: -107.850044 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -328.531036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.531036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531036 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.371 local terms energy: -104.754971 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -325.780687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.780687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.780687 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.029 local terms energy: -100.808370 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.079 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -320.556284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.556284 (E_RNA) where: Base-Base interactions energy: -224.782 where: short stacking energy: -90.578 Base-Backbone interact. energy: 0.106 local terms energy: -95.879668 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -23.798 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -309.039090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.039090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.039090 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.709 local terms energy: -98.739602 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.772 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: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -126.625894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.625894 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.251 local terms energy: -61.785471 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -4.384 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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -107.021093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.021093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.021093 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -34.867 Base-Backbone interact. energy: 1.228 local terms energy: -60.973098 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -359.748472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.748472 (E_RNA) where: Base-Base interactions energy: -243.334 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.052 local terms energy: -116.363220 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -355.606781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.606781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.606781 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -109.538 Base-Backbone interact. energy: -0.377 local terms energy: -113.286382 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -347.870240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.870240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870240 (E_RNA) where: Base-Base interactions energy: -239.436 where: short stacking energy: -97.424 Base-Backbone interact. energy: 1.167 local terms energy: -109.601403 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -27.816 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -340.886795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.886795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.886795 (E_RNA) where: Base-Base interactions energy: -226.169 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.707 local terms energy: -114.011577 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -314.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028466 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -91.400 Base-Backbone interact. energy: -2.109 local terms energy: -89.127587 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -332.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.381526 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.274 local terms energy: -98.946609 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.067 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -315.952049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.952049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.952049 (E_RNA) where: Base-Base interactions energy: -212.157 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.673 local terms energy: -103.122076 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -311.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.245771 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.636 local terms energy: -101.864907 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -122.025110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.025110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.025110 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.273 local terms energy: -75.007565 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -3.893 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -136.056135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.056135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.056135 (E_RNA) where: Base-Base interactions energy: -69.526 where: short stacking energy: -41.586 Base-Backbone interact. energy: 0.971 local terms energy: -67.500839 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -365.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535044 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -112.292 Base-Backbone interact. energy: -1.650 local terms energy: -118.955442 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -361.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544246 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.222 local terms energy: -113.940677 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -364.616095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616095 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.814 local terms energy: -130.184685 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -335.932981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.932981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.932981 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.857 local terms energy: -105.057091 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -332.531646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.531646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.531646 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.607 local terms energy: -110.167512 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -315.483951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.483951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.483951 (E_RNA) where: Base-Base interactions energy: -211.477 where: short stacking energy: -82.829 Base-Backbone interact. energy: -0.674 local terms energy: -103.332682 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.595 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -318.943068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.943068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.943068 (E_RNA) where: Base-Base interactions energy: -207.313 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.677 local terms energy: -110.952898 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -303.744076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.744076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.744076 (E_RNA) where: Base-Base interactions energy: -205.106 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.023 local terms energy: -98.614990 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -116.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.780216 (E_RNA) where: Base-Base interactions energy: -46.048 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.390 local terms energy: -70.342754 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -16.953 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -119.816781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.816781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.816781 (E_RNA) where: Base-Base interactions energy: -57.989 where: short stacking energy: -48.072 Base-Backbone interact. energy: 0.811 local terms energy: -62.638667 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -7.296 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -372.640692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.640692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.640692 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -120.291 Base-Backbone interact. energy: 0.374 local terms energy: -124.277065 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -360.157210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.157210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.157210 (E_RNA) where: Base-Base interactions energy: -232.067 where: short stacking energy: -104.478 Base-Backbone interact. energy: 0.930 local terms energy: -129.020342 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -32.623 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -347.812705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812705 (E_RNA) where: Base-Base interactions energy: -238.199 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.188 local terms energy: -109.425246 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -17.480 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -338.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.326174 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.207 local terms energy: -101.577290 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -341.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.986354 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -108.989 Base-Backbone interact. energy: 0.191 local terms energy: -104.759689 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -30.012 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -332.967241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.967241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.967241 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -94.412 Base-Backbone interact. energy: -1.315 local terms energy: -106.194331 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -311.985119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.985119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.985119 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.041 local terms energy: -102.114962 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -22.397 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -288.233308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.233308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.233308 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.224 local terms energy: -86.269983 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -123.058837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.058837 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.322 local terms energy: -87.426979 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.495826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.495826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.495826 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.221 local terms energy: -70.204536 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -372.905114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905114 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.031 local terms energy: -127.151909 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -357.547009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.547009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.547009 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.122 local terms energy: -116.247384 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -351.136358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.136358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136358 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.946 local terms energy: -107.054326 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -344.738449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.738449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.738449 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.052 local terms energy: -118.692328 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -338.463592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.463592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463592 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.216 local terms energy: -108.269915 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.153 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -321.063134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063134 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -100.379 Base-Backbone interact. energy: -1.647 local terms energy: -104.439904 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -29.741 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -307.267614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.267614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.267614 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.123 local terms energy: -106.601641 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -18.217 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -239.086020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.086020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.086020 (E_RNA) where: Base-Base interactions energy: -151.301 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.131 local terms energy: -87.654578 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -107.237378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.237378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.237378 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.432 local terms energy: -62.364457 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: 1.024 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -110.901492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.901492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.901492 (E_RNA) where: Base-Base interactions energy: -40.614 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.253 local terms energy: -70.034051 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: 2.002 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -367.287606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287606 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.109 local terms energy: -127.616811 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -36.550 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -347.752326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.752326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.752326 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.164 local terms energy: -114.018738 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -349.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.820399 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.618 local terms energy: -115.095386 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -359.778548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.778548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778548 (E_RNA) where: Base-Base interactions energy: -239.646 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.641 local terms energy: -119.491712 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -31.462 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -314.063834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.063834 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.439 local terms energy: -108.922918 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -324.854319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.854319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.854319 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -95.480 Base-Backbone interact. energy: 0.655 local terms energy: -102.836327 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -314.276119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.276119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276119 (E_RNA) where: Base-Base interactions energy: -212.119 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.015 local terms energy: -102.142308 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -230.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.608734 (E_RNA) where: Base-Base interactions energy: -149.757 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.972 local terms energy: -79.879488 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -127.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.961767 (E_RNA) where: Base-Base interactions energy: -53.078 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.212 local terms energy: -74.672244 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -5.357 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.665776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.665776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.665776 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -37.607 Base-Backbone interact. energy: 0.058 local terms energy: -71.805798 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.331 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -366.731099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.731099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731099 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.371 local terms energy: -110.096253 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -363.034433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.034433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034433 (E_RNA) where: Base-Base interactions energy: -248.927 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.039 local terms energy: -114.068057 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -29.800 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -352.025854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.025854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.025854 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.187 local terms energy: -108.577559 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -330.918585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.918585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918585 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -105.319 Base-Backbone interact. energy: -0.063 local terms energy: -107.068191 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -331.307006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307006 (E_RNA) where: Base-Base interactions energy: -220.624 where: short stacking energy: -95.478 Base-Backbone interact. energy: -0.405 local terms energy: -110.277385 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -321.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980480 (E_RNA) where: Base-Base interactions energy: -230.581 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.347 local terms energy: -91.052367 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -321.243157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243157 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.098 local terms energy: -103.431948 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -14.609 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -230.297612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.297612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.297612 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.209 local terms energy: -87.467646 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -11.688 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -150.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.569197 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.229 local terms energy: -84.552538 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -154.007132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.007132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.007132 (E_RNA) where: Base-Base interactions energy: -83.640 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.698 local terms energy: -69.669716 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -363.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684643 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.179 local terms energy: -118.982962 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -369.681428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681428 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.197 local terms energy: -120.226713 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -28.965 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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -348.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.248306 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.051 local terms energy: -108.832576 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -10.588 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -340.010067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.010067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.010067 (E_RNA) where: Base-Base interactions energy: -233.668 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.278 local terms energy: -106.064088 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -323.524153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524153 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.382 local terms energy: -102.980192 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -18.585 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: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -330.146823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.146823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.146823 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -93.025 Base-Backbone interact. energy: 0.043 local terms energy: -97.346273 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -302.344193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.344193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.344193 (E_RNA) where: Base-Base interactions energy: -212.672 where: short stacking energy: -93.183 Base-Backbone interact. energy: 0.341 local terms energy: -90.013025 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -248.324064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324064 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -71.244 Base-Backbone interact. energy: -0.533 local terms energy: -91.123904 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -16.687 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: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -134.705527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.705527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.705527 (E_RNA) where: Base-Base interactions energy: -54.707 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.048 local terms energy: -79.950464 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -8.019 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -130.617396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.617396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.617396 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -42.622 Base-Backbone interact. energy: 0.929 local terms energy: -81.393996 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -11.688 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -371.677890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.677890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.677890 (E_RNA) where: Base-Base interactions energy: -257.437 where: short stacking energy: -103.937 Base-Backbone interact. energy: -0.539 local terms energy: -113.702194 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -363.456944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.456944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456944 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -98.021 Base-Backbone interact. energy: -1.054 local terms energy: -108.193566 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.627 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -348.535396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.535396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.535396 (E_RNA) where: Base-Base interactions energy: -230.868 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.068 local terms energy: -117.599617 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -339.666258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.666258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666258 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.191 local terms energy: -119.251830 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -335.564175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564175 (E_RNA) where: Base-Base interactions energy: -227.102 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.107 local terms energy: -108.355844 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -317.576438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.576438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.576438 (E_RNA) where: Base-Base interactions energy: -222.802 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.443 local terms energy: -94.331623 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -314.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.858084 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.110 local terms energy: -102.169661 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -245.309607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.309607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.309607 (E_RNA) where: Base-Base interactions energy: -158.911 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.398 local terms energy: -86.000395 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -116.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293448 (E_RNA) where: Base-Base interactions energy: -49.324 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.308 local terms energy: -66.661702 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -109.366567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.366567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.366567 (E_RNA) where: Base-Base interactions energy: -47.777 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.143 local terms energy: -61.446002 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -371.272501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272501 (E_RNA) where: Base-Base interactions energy: -254.671 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.663 local terms energy: -115.938334 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -32.483 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -360.373592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373592 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -94.339 Base-Backbone interact. energy: -0.405 local terms energy: -115.357676 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -344.954744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.954744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954744 (E_RNA) where: Base-Base interactions energy: -231.446 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.426 local terms energy: -113.082513 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -346.613851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613851 (E_RNA) where: Base-Base interactions energy: -234.725 where: short stacking energy: -111.943 Base-Backbone interact. energy: -1.829 local terms energy: -110.059750 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -33.593 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -320.228037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.228037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228037 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.795 local terms energy: -96.582134 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -12.609 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -322.104769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.104769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.104769 (E_RNA) where: Base-Base interactions energy: -220.285 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.058 local terms energy: -101.761154 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -304.791985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.791985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.791985 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.018 local terms energy: -90.265544 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -240.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464551 (E_RNA) where: Base-Base interactions energy: -157.368 where: short stacking energy: -76.788 Base-Backbone interact. energy: 2.572 local terms energy: -85.668597 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -126.011772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.011772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.011772 (E_RNA) where: Base-Base interactions energy: -57.019 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.151 local terms energy: -68.842280 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -103.658274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658274 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.242 local terms energy: -67.119024 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: 4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -366.930247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.930247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.930247 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.459 local terms energy: -112.325636 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -361.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.745105 (E_RNA) where: Base-Base interactions energy: -242.034 where: short stacking energy: -103.885 Base-Backbone interact. energy: -1.187 local terms energy: -118.524469 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.265 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: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -343.067423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.067423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.067423 (E_RNA) where: Base-Base interactions energy: -233.060 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.019 local terms energy: -109.988327 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -346.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.563852 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -106.228 Base-Backbone interact. energy: 0.417 local terms energy: -114.859615 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.743 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -331.165750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.165750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.165750 (E_RNA) where: Base-Base interactions energy: -220.238 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.002 local terms energy: -110.925542 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.654 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -321.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.347521 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -86.950 Base-Backbone interact. energy: 0.994 local terms energy: -97.032199 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -316.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.126357 (E_RNA) where: Base-Base interactions energy: -216.001 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.509 local terms energy: -99.617123 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -258.309328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.309328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.309328 (E_RNA) where: Base-Base interactions energy: -154.364 where: short stacking energy: -70.757 Base-Backbone interact. energy: 0.007 local terms energy: -103.951895 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -13.498 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -132.269008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.269008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.269008 (E_RNA) where: Base-Base interactions energy: -66.891 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.580 local terms energy: -64.797595 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -113.065144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.065144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.065144 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -34.194 Base-Backbone interact. energy: 0.078 local terms energy: -74.096748 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -1.065 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -370.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.196044 (E_RNA) where: Base-Base interactions energy: -251.879 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.847 local terms energy: -117.470135 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -29.557 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -351.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.897639 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -112.425 Base-Backbone interact. energy: 0.638 local terms energy: -109.222736 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -357.517387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.517387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.517387 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.259 local terms energy: -109.847906 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -339.959474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.959474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.959474 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -105.076 Base-Backbone interact. energy: 1.734 local terms energy: -109.023572 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -344.382510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382510 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -107.438 Base-Backbone interact. energy: -1.638 local terms energy: -112.062710 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -309.024276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024276 (E_RNA) where: Base-Base interactions energy: -211.272 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.101 local terms energy: -97.651724 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -327.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.318637 (E_RNA) where: Base-Base interactions energy: -225.771 where: short stacking energy: -88.745 Base-Backbone interact. energy: -0.294 local terms energy: -101.253111 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -20.140 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -261.565990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.565990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.565990 (E_RNA) where: Base-Base interactions energy: -160.433 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.963 local terms energy: -100.170732 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -128.270325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.270325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.270325 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -36.862 Base-Backbone interact. energy: 0.367 local terms energy: -81.155848 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -123.362492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.362492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.362492 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -41.819 Base-Backbone interact. energy: 0.361 local terms energy: -66.298256 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -7.124 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -377.927417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.927417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.927417 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.128 local terms energy: -121.969459 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -29.383 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -357.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.699734 (E_RNA) where: Base-Base interactions energy: -240.789 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.005 local terms energy: -116.906130 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.878 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -352.770662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770662 (E_RNA) where: Base-Base interactions energy: -226.544 where: short stacking energy: -108.946 Base-Backbone interact. energy: 0.487 local terms energy: -126.713133 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -352.699231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.699231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.699231 (E_RNA) where: Base-Base interactions energy: -243.828 where: short stacking energy: -91.927 Base-Backbone interact. energy: -0.949 local terms energy: -107.922228 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -312.945326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.945326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.945326 (E_RNA) where: Base-Base interactions energy: -218.465 where: short stacking energy: -87.113 Base-Backbone interact. energy: 0.217 local terms energy: -94.697406 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -18.234 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -324.948108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.948108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.948108 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.155 local terms energy: -106.616538 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -332.276910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.276910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.276910 (E_RNA) where: Base-Base interactions energy: -228.236 where: short stacking energy: -90.826 Base-Backbone interact. energy: -1.313 local terms energy: -102.727461 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -265.044938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.044938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.044938 (E_RNA) where: Base-Base interactions energy: -180.738 where: short stacking energy: -84.755 Base-Backbone interact. energy: -0.074 local terms energy: -84.233070 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -19.267 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -165.629392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.629392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.629392 (E_RNA) where: Base-Base interactions energy: -97.657 where: short stacking energy: -45.219 Base-Backbone interact. energy: -0.403 local terms energy: -67.569452 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -112.767576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767576 (E_RNA) where: Base-Base interactions energy: -46.573 where: short stacking energy: -46.022 Base-Backbone interact. energy: -0.214 local terms energy: -65.980847 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -0.560 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -371.495209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.495209 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.714 local terms energy: -125.346904 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.650 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -358.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.282677 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -108.694 Base-Backbone interact. energy: -3.256 local terms energy: -116.958613 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -347.489348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.489348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.489348 (E_RNA) where: Base-Base interactions energy: -237.751 where: short stacking energy: -110.104 Base-Backbone interact. energy: -3.427 local terms energy: -106.311180 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -31.006 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -346.430875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.430875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430875 (E_RNA) where: Base-Base interactions energy: -236.001 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.650 local terms energy: -109.780609 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -328.274790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.274790 (E_RNA) where: Base-Base interactions energy: -224.089 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.083 local terms energy: -104.102352 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.015 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -333.806710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.806710 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.356 local terms energy: -104.498450 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -321.618785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618785 (E_RNA) where: Base-Base interactions energy: -230.199 where: short stacking energy: -83.113 Base-Backbone interact. energy: -0.113 local terms energy: -91.306904 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -245.505854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.505854 (E_RNA) where: Base-Base interactions energy: -158.832 where: short stacking energy: -74.198 Base-Backbone interact. energy: -0.200 local terms energy: -86.474213 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -173.879915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.879915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.879915 (E_RNA) where: Base-Base interactions energy: -105.319 where: short stacking energy: -47.995 Base-Backbone interact. energy: 0.173 local terms energy: -68.734273 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -113.019492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.019492 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.492 local terms energy: -73.310942 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -370.847069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.847069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.847069 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.814 local terms energy: -117.977909 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -344.470640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.470640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.470640 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.622 local terms energy: -112.647373 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.591 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -356.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.725462 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -97.717 Base-Backbone interact. energy: -0.208 local terms energy: -115.426404 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -20.176 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: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -341.502844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.502844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.502844 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.222 local terms energy: -111.765739 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -319.338389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.338389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338389 (E_RNA) where: Base-Base interactions energy: -219.522 where: short stacking energy: -94.559 Base-Backbone interact. energy: -1.040 local terms energy: -98.776894 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -329.526159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.526159 (E_RNA) where: Base-Base interactions energy: -221.953 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.122 local terms energy: -107.451442 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -29.381 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -326.860928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.860928 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.173 local terms energy: -91.005431 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -18.812 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -257.179575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.179575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.179575 (E_RNA) where: Base-Base interactions energy: -160.470 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.137 local terms energy: -96.572359 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -201.569161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.569161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.569161 (E_RNA) where: Base-Base interactions energy: -111.118 where: short stacking energy: -71.744 Base-Backbone interact. energy: 1.129 local terms energy: -91.580584 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -17.071 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -111.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.204371 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -39.881 Base-Backbone interact. energy: 4.935 local terms energy: -70.130746 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -4.583 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -380.932770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.932770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.932770 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.891 local terms energy: -120.815873 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -31.862 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -367.106508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106508 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.541 local terms energy: -111.367440 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -357.629432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629432 (E_RNA) where: Base-Base interactions energy: -235.305 where: short stacking energy: -108.500 Base-Backbone interact. energy: -0.508 local terms energy: -121.816421 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -341.115261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.115261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.115261 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.042 local terms energy: -109.775153 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -334.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.202899 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -98.093 Base-Backbone interact. energy: -0.398 local terms energy: -104.595418 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.286 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -338.349187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349187 (E_RNA) where: Base-Base interactions energy: -233.189 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.771 local terms energy: -104.389377 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -306.357466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.357466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.357466 (E_RNA) where: Base-Base interactions energy: -209.755 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.167 local terms energy: -96.435607 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.062 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -249.416898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.416898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.416898 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.467 local terms energy: -92.914068 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -10.623 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -188.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298278 (E_RNA) where: Base-Base interactions energy: -100.616 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.292 local terms energy: -87.390591 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -107.540157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.540157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.540157 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -28.897 Base-Backbone interact. energy: -0.411 local terms energy: -59.908492 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -370.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.258937 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -102.186 Base-Backbone interact. energy: -0.394 local terms energy: -118.795578 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -357.894941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.894941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894941 (E_RNA) where: Base-Base interactions energy: -257.984 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.389 local terms energy: -99.522427 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -357.389106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.389106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.389106 (E_RNA) where: Base-Base interactions energy: -242.090 where: short stacking energy: -104.585 Base-Backbone interact. energy: 1.664 local terms energy: -116.962173 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -344.330480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330480 (E_RNA) where: Base-Base interactions energy: -229.676 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.041 local terms energy: -114.613582 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.340 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: 364 Temperature: 1.100000 Total energy: -330.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.011186 (E_RNA) where: Base-Base interactions energy: -224.262 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.781 local terms energy: -104.967741 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -323.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.741631 (E_RNA) where: Base-Base interactions energy: -223.756 where: short stacking energy: -104.254 Base-Backbone interact. energy: -0.035 local terms energy: -99.950224 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -300.099055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.099055 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.362 local terms energy: -92.557356 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -232.477537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.477537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477537 (E_RNA) where: Base-Base interactions energy: -142.585 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.790 local terms energy: -89.103213 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -12.775 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -112.321549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.321549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.321549 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.378 local terms energy: -62.929665 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -148.913081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.913081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.913081 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.195 local terms energy: -74.877920 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -4.024 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -371.064575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.064575 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.332 local terms energy: -111.238450 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -364.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.904950 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.006 local terms energy: -118.338045 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -33.432 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -354.749429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.749429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749429 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.165 local terms energy: -96.611466 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -22.158 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -333.845125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.845125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.845125 (E_RNA) where: Base-Base interactions energy: -217.445 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.310 local terms energy: -116.089612 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -350.223465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.223465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.223465 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.203 local terms energy: -109.943826 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -332.928661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.928661 (E_RNA) where: Base-Base interactions energy: -227.032 where: short stacking energy: -112.393 Base-Backbone interact. energy: -2.056 local terms energy: -103.841020 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -29.896 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -328.038955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.038955 (E_RNA) where: Base-Base interactions energy: -230.211 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.154 local terms energy: -97.673918 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -254.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.068012 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.412 local terms energy: -93.157552 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -120.452115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.452115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.452115 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -48.723 Base-Backbone interact. energy: 0.178 local terms energy: -71.906635 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -8.208 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -172.000226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.000226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.000226 (E_RNA) where: Base-Base interactions energy: -97.497 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.450 local terms energy: -74.052979 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -5.602 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -358.326333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.326333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326333 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.492 local terms energy: -117.601155 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.989 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -368.741816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.741816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.741816 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -104.378 Base-Backbone interact. energy: -0.347 local terms energy: -114.749617 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -352.596872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.596872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.596872 (E_RNA) where: Base-Base interactions energy: -237.149 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.144 local terms energy: -115.303799 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.885 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -322.749235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749235 (E_RNA) where: Base-Base interactions energy: -219.606 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.786 local terms energy: -102.356898 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -340.924077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.924077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.924077 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.370 local terms energy: -96.442013 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -318.859527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.859527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859527 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.637 local terms energy: -97.061468 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -22.921 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -262.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.133371 (E_RNA) where: Base-Base interactions energy: -169.078 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.259 local terms energy: -92.796512 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -301.530791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530791 (E_RNA) where: Base-Base interactions energy: -206.996 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.432 local terms energy: -94.103011 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -118.605287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.605287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.605287 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -37.077 Base-Backbone interact. energy: 2.499 local terms energy: -80.947482 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -1.908 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -133.979661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.979661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.979661 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.213 local terms energy: -80.672102 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -5.944 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -352.097311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.097311 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.877 local terms energy: -110.117978 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -374.855603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.855603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855603 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.303 local terms energy: -114.197090 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.768 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -357.270970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.270970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.270970 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.185 local terms energy: -110.223610 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -342.439095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.439095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.439095 (E_RNA) where: Base-Base interactions energy: -228.672 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.188 local terms energy: -113.578967 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -25.048 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -336.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088172 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.441 local terms energy: -117.698243 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.174 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -329.184103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.184103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.184103 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -93.690 Base-Backbone interact. energy: -1.489 local terms energy: -112.632963 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -265.828336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.828336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.828336 (E_RNA) where: Base-Base interactions energy: -164.219 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.659 local terms energy: -100.950551 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -292.135332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.135332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.135332 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.145 local terms energy: -97.154458 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -122.941624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.941624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.941624 (E_RNA) where: Base-Base interactions energy: -63.536 where: short stacking energy: -38.255 Base-Backbone interact. energy: 0.053 local terms energy: -59.457876 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -161.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.405593 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.233 local terms energy: -74.028586 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -365.428926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428926 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -93.958 Base-Backbone interact. energy: 0.033 local terms energy: -107.834175 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -351.782055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.782055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.782055 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.027 local terms energy: -110.698940 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -352.045298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.045298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045298 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.047 local terms energy: -112.769146 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -343.134136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.134136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.134136 (E_RNA) where: Base-Base interactions energy: -236.527 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.198 local terms energy: -106.408810 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -324.649232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649232 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.200 local terms energy: -105.297747 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.192 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -342.000574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.000574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.000574 (E_RNA) where: Base-Base interactions energy: -232.363 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.307 local terms energy: -109.330671 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -14.170 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -304.022163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.022163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.022163 (E_RNA) where: Base-Base interactions energy: -209.053 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.043 local terms energy: -94.926099 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -254.423604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.423604 (E_RNA) where: Base-Base interactions energy: -154.903 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.360 local terms energy: -99.160732 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -186.619528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.619528 (E_RNA) where: Base-Base interactions energy: -99.683 where: short stacking energy: -64.068 Base-Backbone interact. energy: 0.520 local terms energy: -87.457069 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -106.085953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.085953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.085953 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.388 local terms energy: -65.126873 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -2.515 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -369.195025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.195025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195025 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.779 local terms energy: -121.748432 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -341.802202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802202 (E_RNA) where: Base-Base interactions energy: -220.286 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.707 local terms energy: -120.809192 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -354.504526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504526 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -99.581 Base-Backbone interact. energy: -0.496 local terms energy: -103.677872 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -352.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529492 (E_RNA) where: Base-Base interactions energy: -247.549 where: short stacking energy: -98.196 Base-Backbone interact. energy: -0.469 local terms energy: -104.511664 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -16.933 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -316.056219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.056219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.056219 (E_RNA) where: Base-Base interactions energy: -204.524 where: short stacking energy: -83.076 Base-Backbone interact. energy: -0.294 local terms energy: -111.238419 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -324.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.644684 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.652 local terms energy: -97.329637 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -305.144093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.144093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.144093 (E_RNA) where: Base-Base interactions energy: -207.120 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.149 local terms energy: -97.875233 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -247.966797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.966797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.966797 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -74.854 Base-Backbone interact. energy: -1.611 local terms energy: -97.518189 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -20.884 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -172.259799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.259799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259799 (E_RNA) where: Base-Base interactions energy: -98.729 where: short stacking energy: -57.535 Base-Backbone interact. energy: 0.874 local terms energy: -74.404948 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.389 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -110.610313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.610313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.610313 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.610 local terms energy: -61.712090 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: 0.890 tors. eta vs tors. theta energy: -4.432 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -378.312679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.312679 (E_RNA) where: Base-Base interactions energy: -263.039 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.597 local terms energy: -114.676836 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.667 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -349.640310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.640310 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.279 local terms energy: -118.585836 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -32.897 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -350.754288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.754288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.754288 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.101 local terms energy: -101.073082 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -9.605 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -330.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305588 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -93.708 Base-Backbone interact. energy: -0.332 local terms energy: -86.149524 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -335.550582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.550582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.550582 (E_RNA) where: Base-Base interactions energy: -220.385 where: short stacking energy: -97.209 Base-Backbone interact. energy: -0.039 local terms energy: -115.126346 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -12.945 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -326.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487232 (E_RNA) where: Base-Base interactions energy: -223.553 where: short stacking energy: -101.304 Base-Backbone interact. energy: -0.213 local terms energy: -102.720961 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -253.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971385 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -81.358 Base-Backbone interact. energy: 1.169 local terms energy: -88.746582 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -286.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.574691 (E_RNA) where: Base-Base interactions energy: -200.625 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.372 local terms energy: -85.578336 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -167.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.570952 (E_RNA) where: Base-Base interactions energy: -93.173 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.580 local terms energy: -73.817997 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -124.352880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.352880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.352880 (E_RNA) where: Base-Base interactions energy: -44.977 where: short stacking energy: -41.833 Base-Backbone interact. energy: -0.335 local terms energy: -79.041135 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -5.723 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -380.231683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.231683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.231683 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.329 local terms energy: -114.244515 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -20.976 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -362.395987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.395987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.395987 (E_RNA) where: Base-Base interactions energy: -240.816 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.148 local terms energy: -121.432081 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -352.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.554710 (E_RNA) where: Base-Base interactions energy: -238.322 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.332 local terms energy: -113.900658 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -334.532476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.532476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.532476 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.343 local terms energy: -102.830040 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -335.902755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902755 (E_RNA) where: Base-Base interactions energy: -229.919 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.074 local terms energy: -105.910098 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -325.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485125 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -100.650 Base-Backbone interact. energy: 1.511 local terms energy: -101.039998 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -28.584 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -263.571884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571884 (E_RNA) where: Base-Base interactions energy: -163.296 where: short stacking energy: -81.158 Base-Backbone interact. energy: -1.000 local terms energy: -99.276457 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -309.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.286985 (E_RNA) where: Base-Base interactions energy: -215.069 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.036 local terms energy: -94.182444 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -126.893836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.893836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.893836 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -45.443 Base-Backbone interact. energy: -0.701 local terms energy: -75.929582 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -11.149 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -115.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.248218 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -36.435 Base-Backbone interact. energy: -1.535 local terms energy: -69.775671 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -1.645 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -384.318978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.318978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.318978 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.641 local terms energy: -122.965852 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -351.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342382 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.074 local terms energy: -116.138269 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.227 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -361.920680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.920680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.920680 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.541 local terms energy: -109.441565 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -340.264188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.264188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.264188 (E_RNA) where: Base-Base interactions energy: -226.185 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.496 local terms energy: -113.583038 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.310 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -321.588643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.588643 (E_RNA) where: Base-Base interactions energy: -218.626 where: short stacking energy: -93.427 Base-Backbone interact. energy: 1.540 local terms energy: -104.502619 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -310.285128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.285128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.285128 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -85.977 Base-Backbone interact. energy: 0.041 local terms energy: -102.758433 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -324.372696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.372696 (E_RNA) where: Base-Base interactions energy: -219.112 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.114 local terms energy: -105.146578 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -250.809759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.809759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.809759 (E_RNA) where: Base-Base interactions energy: -158.279 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.376 local terms energy: -92.154501 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -11.553 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -135.476538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.476538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.476538 (E_RNA) where: Base-Base interactions energy: -54.804 where: short stacking energy: -42.399 Base-Backbone interact. energy: -1.829 local terms energy: -78.843786 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -16.143 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -116.577244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577244 (E_RNA) where: Base-Base interactions energy: -49.809 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.311 local terms energy: -66.457137 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: 3.171 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -379.268986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.268986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.268986 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.674 local terms energy: -113.511629 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -349.708317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.708317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.708317 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.612 local terms energy: -104.162871 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -352.787004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.787004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.787004 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.834 local terms energy: -111.001414 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.906 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -348.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.675377 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.423 local terms energy: -103.466288 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -324.800986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.800986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.800986 (E_RNA) where: Base-Base interactions energy: -222.856 where: short stacking energy: -96.885 Base-Backbone interact. energy: 0.876 local terms energy: -102.821056 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -20.412 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: 373 Temperature: 1.150000 Total energy: -320.702011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.702011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.702011 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.190 local terms energy: -98.322802 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -309.708522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.708522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.708522 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.401 local terms energy: -95.610263 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.116 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -264.779468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.779468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.779468 (E_RNA) where: Base-Base interactions energy: -168.490 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.163 local terms energy: -96.126703 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -139.071162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.071162 (E_RNA) where: Base-Base interactions energy: -59.352 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.323 local terms energy: -79.396465 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -113.743511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.743511 (E_RNA) where: Base-Base interactions energy: -35.343 where: short stacking energy: -31.503 Base-Backbone interact. energy: 0.791 local terms energy: -79.191866 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -16.240 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -370.567805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.567805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567805 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.854 local terms energy: -111.326015 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -351.842103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.842103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.842103 (E_RNA) where: Base-Base interactions energy: -234.202 where: short stacking energy: -90.297 Base-Backbone interact. energy: -0.193 local terms energy: -117.447212 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -347.455689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.455689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.455689 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -96.119 Base-Backbone interact. energy: -0.988 local terms energy: -102.055123 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -340.043202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.043202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.043202 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.040 local terms energy: -108.189693 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -326.117425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.117425 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -88.540 Base-Backbone interact. energy: -1.805 local terms energy: -107.324790 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -321.639602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.639602 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.695 local terms energy: -102.801304 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -311.520961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.520961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.520961 (E_RNA) where: Base-Base interactions energy: -207.076 where: short stacking energy: -88.699 Base-Backbone interact. energy: 1.130 local terms energy: -105.575121 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -252.835676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.835676 (E_RNA) where: Base-Base interactions energy: -152.751 where: short stacking energy: -74.058 Base-Backbone interact. energy: -0.325 local terms energy: -99.759535 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -19.530 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -119.483061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483061 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -44.192 Base-Backbone interact. energy: -0.182 local terms energy: -72.979720 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.301835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.301835 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.557 local terms energy: -66.807458 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -8.497 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -377.753336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.753336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.753336 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -97.438 Base-Backbone interact. energy: -2.768 local terms energy: -116.430041 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -19.843 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -360.729694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.729694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.729694 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.102 local terms energy: -111.781819 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -365.650338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.650338 (E_RNA) where: Base-Base interactions energy: -248.750 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.145 local terms energy: -116.756105 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -341.008184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008184 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.121 local terms energy: -111.033475 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -22.105 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -329.415978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415978 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -100.233 Base-Backbone interact. energy: -1.081 local terms energy: -110.476897 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -318.021619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.021619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.021619 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -91.344 Base-Backbone interact. energy: -1.384 local terms energy: -96.898364 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -297.293592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.293592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.293592 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.342 local terms energy: -87.374043 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -255.576893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.576893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.576893 (E_RNA) where: Base-Base interactions energy: -159.817 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.427 local terms energy: -95.332597 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -124.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.771455 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -42.604 Base-Backbone interact. energy: 1.257 local terms energy: -83.424223 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -9.019 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -140.502088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.502088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.502088 (E_RNA) where: Base-Base interactions energy: -61.209 where: short stacking energy: -43.638 Base-Backbone interact. energy: -0.762 local terms energy: -78.530487 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -380.183169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.183169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.183169 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -101.970 Base-Backbone interact. energy: -0.423 local terms energy: -115.189968 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -370.173649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.173649 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.209 local terms energy: -107.125350 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.481 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: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -356.164522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.164522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.164522 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.549 local terms energy: -113.252375 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -334.676888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.676888 (E_RNA) where: Base-Base interactions energy: -218.719 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.127 local terms energy: -115.830090 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.507 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -325.724157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.724157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.724157 (E_RNA) where: Base-Base interactions energy: -214.154 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.112 local terms energy: -111.457950 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -307.341705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.341705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341705 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -84.708 Base-Backbone interact. energy: -0.501 local terms energy: -93.489488 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -304.258012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.258012 (E_RNA) where: Base-Base interactions energy: -214.437 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.419 local terms energy: -89.401847 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -15.878 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -245.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.083869 (E_RNA) where: Base-Base interactions energy: -158.521 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.080 local terms energy: -86.482723 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -150.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.419585 (E_RNA) where: Base-Base interactions energy: -90.743 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.804 local terms energy: -58.872943 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -125.552518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.552518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.552518 (E_RNA) where: Base-Base interactions energy: -49.278 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.746 local terms energy: -75.528774 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -4.741 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -377.306965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306965 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -102.984 Base-Backbone interact. energy: -1.001 local terms energy: -119.984011 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -356.680188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680188 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.077 local terms energy: -103.169154 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -17.283 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -354.078455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.078455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.078455 (E_RNA) where: Base-Base interactions energy: -251.995 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.566 local terms energy: -101.517547 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -338.172543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.172543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.172543 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.452 local terms energy: -107.172841 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -326.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.547592 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.054 local terms energy: -106.933803 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -12.853 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -308.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.837855 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -86.801 Base-Backbone interact. energy: 0.953 local terms energy: -103.223233 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -306.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.117474 (E_RNA) where: Base-Base interactions energy: -214.737 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.350 local terms energy: -91.030423 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -266.616106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616106 (E_RNA) where: Base-Base interactions energy: -167.227 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.310 local terms energy: -99.079239 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -24.286 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -132.361126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.361126 (E_RNA) where: Base-Base interactions energy: -54.461 where: short stacking energy: -54.461 Base-Backbone interact. energy: 1.558 local terms energy: -79.458481 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -9.388 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -106.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.019480 (E_RNA) where: Base-Base interactions energy: -39.014 where: short stacking energy: -39.429 Base-Backbone interact. energy: 1.613 local terms energy: -68.619053 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -372.854840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.854840 (E_RNA) where: Base-Base interactions energy: -259.201 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.776 local terms energy: -112.877566 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -358.019290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.019290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.019290 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.143 local terms energy: -111.639170 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -24.973 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: 378 Temperature: 1.000000 Total energy: -341.431168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.431168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.431168 (E_RNA) where: Base-Base interactions energy: -227.028 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.276 local terms energy: -114.127818 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -355.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823211 (E_RNA) where: Base-Base interactions energy: -245.678 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.702 local terms energy: -109.443858 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.802 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -333.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.290488 (E_RNA) where: Base-Base interactions energy: -224.879 where: short stacking energy: -104.480 Base-Backbone interact. energy: -2.063 local terms energy: -106.348786 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -16.088 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -311.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.950872 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -90.655 Base-Backbone interact. energy: 0.066 local terms energy: -96.132237 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -16.178 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -321.281844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.281844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.281844 (E_RNA) where: Base-Base interactions energy: -215.929 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.243 local terms energy: -105.109721 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -13.125 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -248.662602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662602 (E_RNA) where: Base-Base interactions energy: -157.776 where: short stacking energy: -76.080 Base-Backbone interact. energy: -0.119 local terms energy: -90.766714 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -5.572 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -152.590527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.590527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.590527 (E_RNA) where: Base-Base interactions energy: -68.837 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.074 local terms energy: -83.679299 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.352600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.352600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.352600 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -41.776 Base-Backbone interact. energy: -0.394 local terms energy: -77.587874 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -373.652083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.652083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652083 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.636 local terms energy: -110.445879 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.515 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -354.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.093596 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.943 local terms energy: -105.714289 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.280 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -335.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.494065 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.105 local terms energy: -112.319522 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -347.933273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.933273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.933273 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.370 local terms energy: -114.460396 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -23.462 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -322.738265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.738265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.738265 (E_RNA) where: Base-Base interactions energy: -227.540 where: short stacking energy: -104.840 Base-Backbone interact. energy: -1.396 local terms energy: -93.802865 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.727 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -330.492457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.492457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.492457 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.156 local terms energy: -112.479117 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -269.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.037083 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.081 local terms energy: -94.237824 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -242.670903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.670903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.670903 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.633 local terms energy: -91.561359 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -151.750866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.750866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.750866 (E_RNA) where: Base-Base interactions energy: -74.637 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.121 local terms energy: -76.993200 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -109.883243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883243 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.107 local terms energy: -68.621735 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.928 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -374.207698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207698 (E_RNA) where: Base-Base interactions energy: -259.251 where: short stacking energy: -104.757 Base-Backbone interact. energy: 0.621 local terms energy: -115.577462 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -353.167735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167735 (E_RNA) where: Base-Base interactions energy: -243.718 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.177 local terms energy: -109.272726 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.238 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -359.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.682025 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.031 local terms energy: -113.845588 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.330 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -340.891895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.891895 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -106.252 Base-Backbone interact. energy: -1.158 local terms energy: -105.821841 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -333.807305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.807305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807305 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.216 local terms energy: -110.004841 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -318.700683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.700683 (E_RNA) where: Base-Base interactions energy: -219.624 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.273 local terms energy: -98.803715 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -260.616850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.616850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.616850 (E_RNA) where: Base-Base interactions energy: -164.036 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.147 local terms energy: -96.433957 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -250.549509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.549509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.549509 (E_RNA) where: Base-Base interactions energy: -173.893 where: short stacking energy: -68.109 Base-Backbone interact. energy: -0.506 local terms energy: -76.150963 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -110.940582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.940582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.940582 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -40.096 Base-Backbone interact. energy: -0.342 local terms energy: -58.139063 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -117.284965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.284965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.284965 (E_RNA) where: Base-Base interactions energy: -52.755 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.673 local terms energy: -63.856989 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.928257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.928257 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.395 local terms energy: -116.271376 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -357.189098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.189098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.189098 (E_RNA) where: Base-Base interactions energy: -250.109 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.808 local terms energy: -106.272744 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -358.535203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.535203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535203 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -96.378 Base-Backbone interact. energy: -0.107 local terms energy: -112.934488 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -344.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.448498 (E_RNA) where: Base-Base interactions energy: -234.777 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.290 local terms energy: -109.381376 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -30.043 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -327.380885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.380885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.380885 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -87.026 Base-Backbone interact. energy: -0.117 local terms energy: -111.195185 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -269.804502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.804502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.804502 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.141 local terms energy: -94.746212 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -299.373407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.373407 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.111 local terms energy: -97.498451 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -264.888138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.888138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.888138 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.136 local terms energy: -85.042212 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -16.423 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -131.665606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.665606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.665606 (E_RNA) where: Base-Base interactions energy: -51.825 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.441 local terms energy: -79.399062 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -117.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.865240 (E_RNA) where: Base-Base interactions energy: -39.460 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.188 local terms energy: -78.217138 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -370.730646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.730646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.730646 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.148 local terms energy: -113.268565 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -26.157 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: 382 Temperature: 0.950000 Total energy: -364.947513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.947513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947513 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -96.537 Base-Backbone interact. energy: 0.835 local terms energy: -107.587376 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -22.517 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: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -348.164805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.164805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.164805 (E_RNA) where: Base-Base interactions energy: -227.457 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.883 local terms energy: -119.825019 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -343.389618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.389618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389618 (E_RNA) where: Base-Base interactions energy: -235.850 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.097 local terms energy: -107.442438 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -328.288854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.288854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.288854 (E_RNA) where: Base-Base interactions energy: -220.075 where: short stacking energy: -98.961 Base-Backbone interact. energy: 1.209 local terms energy: -109.423224 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.837 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -304.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591022 (E_RNA) where: Base-Base interactions energy: -200.818 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.116 local terms energy: -103.657077 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -268.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699508 (E_RNA) where: Base-Base interactions energy: -181.066 where: short stacking energy: -94.600 Base-Backbone interact. energy: 0.036 local terms energy: -87.669906 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -18.443 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -293.469935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.469935 (E_RNA) where: Base-Base interactions energy: -206.993 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.343 local terms energy: -86.133372 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -142.688039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.688039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.688039 (E_RNA) where: Base-Base interactions energy: -62.515 where: short stacking energy: -28.256 Base-Backbone interact. energy: 0.066 local terms energy: -80.238916 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.027504 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -33.923 Base-Backbone interact. energy: 0.677 local terms energy: -72.475876 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -365.373396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.373396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.373396 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -102.674 Base-Backbone interact. energy: -0.657 local terms energy: -114.323559 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -366.586651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.586651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.586651 (E_RNA) where: Base-Base interactions energy: -259.618 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.629 local terms energy: -106.339771 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -349.579210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.579210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.579210 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.382 local terms energy: -117.489466 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -32.448 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -333.912404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.912404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912404 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.112 local terms energy: -113.245045 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -333.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.033222 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.192 local terms energy: -94.421987 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -307.286410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.286410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.286410 (E_RNA) where: Base-Base interactions energy: -217.227 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.363 local terms energy: -89.696316 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -283.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921911 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.288 local terms energy: -95.179047 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.886 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -299.244375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244375 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.369 local terms energy: -97.632591 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -118.737723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.737723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.737723 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.168 local terms energy: -69.150845 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -115.689094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.689094 (E_RNA) where: Base-Base interactions energy: -51.688 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.803 local terms energy: -63.198558 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -374.708456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708456 (E_RNA) where: Base-Base interactions energy: -253.492 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.066 local terms energy: -121.150968 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.040 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -377.221483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.221483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.221483 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.383 local terms energy: -109.466112 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -27.907 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -343.308859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308859 (E_RNA) where: Base-Base interactions energy: -235.190 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.250 local terms energy: -107.868797 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -332.534445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.534445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.534445 (E_RNA) where: Base-Base interactions energy: -221.658 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.262 local terms energy: -110.614287 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -317.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.024964 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -89.274 Base-Backbone interact. energy: -0.016 local terms energy: -103.605583 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -326.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.284860 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -87.179 Base-Backbone interact. energy: 1.846 local terms energy: -90.745207 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -16.190 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -325.133042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.133042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133042 (E_RNA) where: Base-Base interactions energy: -217.316 where: short stacking energy: -98.250 Base-Backbone interact. energy: 0.918 local terms energy: -108.735174 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -268.640432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.640432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.640432 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -77.012 Base-Backbone interact. energy: -0.430 local terms energy: -77.404340 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -156.445562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.445562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.445562 (E_RNA) where: Base-Base interactions energy: -74.480 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.420 local terms energy: -81.545531 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -11.620 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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -115.321229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.321229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.321229 (E_RNA) where: Base-Base interactions energy: -42.836 where: short stacking energy: -22.071 Base-Backbone interact. energy: -0.281 local terms energy: -72.204172 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -4.741 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -374.322284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.322284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.322284 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.554 local terms energy: -117.774603 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -373.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958572 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.083 local terms energy: -112.636520 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -17.961 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: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -347.427435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427435 (E_RNA) where: Base-Base interactions energy: -233.889 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.137 local terms energy: -113.401628 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -335.955870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.955870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.955870 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.015 local terms energy: -107.089507 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -27.601 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -330.697836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.697836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.697836 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.064 local terms energy: -107.974294 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -315.243855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.243855 (E_RNA) where: Base-Base interactions energy: -213.513 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.106 local terms energy: -101.624997 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -306.709719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.709719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.709719 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -78.531 Base-Backbone interact. energy: -1.371 local terms energy: -98.959987 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -241.405225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.405225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405225 (E_RNA) where: Base-Base interactions energy: -161.428 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.345 local terms energy: -79.632303 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -127.005225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.005225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.005225 (E_RNA) where: Base-Base interactions energy: -52.733 where: short stacking energy: -53.933 Base-Backbone interact. energy: 0.606 local terms energy: -74.878029 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -7.342 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -108.491687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.491687 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.590 local terms energy: -63.636782 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -364.918315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.918315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918315 (E_RNA) where: Base-Base interactions energy: -254.450 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.323 local terms energy: -110.145513 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -364.611316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611316 (E_RNA) where: Base-Base interactions energy: -251.747 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.353 local terms energy: -112.511878 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -335.507302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507302 (E_RNA) where: Base-Base interactions energy: -224.192 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.288 local terms energy: -111.027618 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -327.746968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746968 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.114 local terms energy: -106.403900 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.368 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -322.354321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.354321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.354321 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -97.890 Base-Backbone interact. energy: 0.339 local terms energy: -105.375670 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -321.043285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.043285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.043285 (E_RNA) where: Base-Base interactions energy: -215.870 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.221 local terms energy: -104.952705 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -25.058 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -314.711923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.711923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.711923 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.037 local terms energy: -98.228547 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -26.689 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -278.408783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.408783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.408783 (E_RNA) where: Base-Base interactions energy: -172.433 where: short stacking energy: -84.347 Base-Backbone interact. energy: 0.289 local terms energy: -106.264143 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -123.704955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.704955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.704955 (E_RNA) where: Base-Base interactions energy: -49.687 where: short stacking energy: -49.687 Base-Backbone interact. energy: -0.031 local terms energy: -73.986339 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -127.147934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.147934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.147934 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.178 local terms energy: -78.007271 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -367.277792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277792 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -99.756 Base-Backbone interact. energy: -0.179 local terms energy: -110.080805 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -375.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153361 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -103.572 Base-Backbone interact. energy: 0.746 local terms energy: -112.618744 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -334.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.910275 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.108 local terms energy: -106.326922 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -335.588929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.588929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.588929 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.524 local terms energy: -102.034049 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -319.573541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.573541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.573541 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -95.893 Base-Backbone interact. energy: 0.692 local terms energy: -110.715024 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.630 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -315.586076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.586076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.586076 (E_RNA) where: Base-Base interactions energy: -221.725 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.183 local terms energy: -93.678274 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -329.715467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.715467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.715467 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.265 local terms energy: -104.409547 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -267.702052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.702052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.702052 (E_RNA) where: Base-Base interactions energy: -176.005 where: short stacking energy: -80.517 Base-Backbone interact. energy: -0.344 local terms energy: -91.353175 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -122.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583376 (E_RNA) where: Base-Base interactions energy: -52.059 where: short stacking energy: -51.578 Base-Backbone interact. energy: -0.684 local terms energy: -69.839582 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -107.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.820391 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -21.391 Base-Backbone interact. energy: -0.295 local terms energy: -68.538414 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -373.555763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.555763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.555763 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.950 local terms energy: -113.376196 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -361.619331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.619331 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -105.677 Base-Backbone interact. energy: 1.493 local terms energy: -112.315733 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -345.231144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.231144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231144 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.111 local terms energy: -118.493394 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -337.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733326 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -106.927 Base-Backbone interact. energy: 0.100 local terms energy: -106.142801 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -329.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.880695 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.085 local terms energy: -106.883492 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.324 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -309.640257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.640257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.640257 (E_RNA) where: Base-Base interactions energy: -210.275 where: short stacking energy: -97.786 Base-Backbone interact. energy: 1.374 local terms energy: -100.739948 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -10.355 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -319.558601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.558601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.558601 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.565 local terms energy: -95.694737 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -259.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505277 (E_RNA) where: Base-Base interactions energy: -175.266 where: short stacking energy: -73.162 Base-Backbone interact. energy: 0.689 local terms energy: -84.928622 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -125.692779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.692779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.692779 (E_RNA) where: Base-Base interactions energy: -53.867 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.043 local terms energy: -71.783204 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: 1.320 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -110.868636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.868636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.868636 (E_RNA) where: Base-Base interactions energy: -41.925 where: short stacking energy: -40.515 Base-Backbone interact. energy: -0.488 local terms energy: -68.455202 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -379.427371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.427371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.427371 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -101.737 Base-Backbone interact. energy: 0.156 local terms energy: -111.956849 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.994 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: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -357.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716019 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -98.161 Base-Backbone interact. energy: -0.571 local terms energy: -113.169847 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -339.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.689481 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.080 local terms energy: -116.280908 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -341.631697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.631697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631697 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -101.976 Base-Backbone interact. energy: 1.511 local terms energy: -114.545124 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -327.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845253 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.419 local terms energy: -106.130828 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.672 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -329.721481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.721481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.721481 (E_RNA) where: Base-Base interactions energy: -231.555 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.409 local terms energy: -97.757063 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -315.817819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.817819 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.586 local terms energy: -99.505506 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -254.037921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.037921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.037921 (E_RNA) where: Base-Base interactions energy: -161.743 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.706 local terms energy: -91.589743 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -131.996044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.996044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.996044 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.198 local terms energy: -84.671999 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -125.199109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.199109 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.066 local terms energy: -80.190666 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -379.602162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602162 (E_RNA) where: Base-Base interactions energy: -266.441 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.118 local terms energy: -113.043811 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -28.983 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -365.187163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.187163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187163 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -97.014 Base-Backbone interact. energy: -1.532 local terms energy: -113.528116 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -350.532273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.532273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.532273 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.190 local terms energy: -114.731751 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -33.126 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -338.217405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217405 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.405 local terms energy: -109.047477 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -329.739442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.739442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.739442 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -91.839 Base-Backbone interact. energy: -1.105 local terms energy: -98.778595 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -10.720 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: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -322.275523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.275523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.275523 (E_RNA) where: Base-Base interactions energy: -224.038 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.632 local terms energy: -97.605183 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -293.526876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.526876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.526876 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.015 local terms energy: -86.803213 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -314.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.130376 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -86.603 Base-Backbone interact. energy: -1.059 local terms energy: -96.291881 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -131.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.692856 (E_RNA) where: Base-Base interactions energy: -48.669 where: short stacking energy: -48.669 Base-Backbone interact. energy: 0.415 local terms energy: -83.438789 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -169.814068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.814068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.814068 (E_RNA) where: Base-Base interactions energy: -86.577 where: short stacking energy: -56.834 Base-Backbone interact. energy: -1.206 local terms energy: -82.030568 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -370.991341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.991341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.991341 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.124 local terms energy: -115.624381 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -352.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209029 (E_RNA) where: Base-Base interactions energy: -242.822 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.818 local terms energy: -108.569602 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.511 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -346.607978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.607978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.607978 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.020 local terms energy: -113.091212 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -342.216317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.216317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.216317 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.268 local terms energy: -102.204769 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -337.203755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203755 (E_RNA) where: Base-Base interactions energy: -230.354 where: short stacking energy: -106.984 Base-Backbone interact. energy: 0.745 local terms energy: -107.594703 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -19.495 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -301.846356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.846356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.846356 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.186 local terms energy: -96.902243 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -326.187744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.187744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.187744 (E_RNA) where: Base-Base interactions energy: -222.110 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.104 local terms energy: -103.974080 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -16.392 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -265.927762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.927762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927762 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.820 local terms energy: -84.290340 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -136.635821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.635821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.635821 (E_RNA) where: Base-Base interactions energy: -59.594 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.675 local terms energy: -76.366636 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -6.690 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -141.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634682 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.001 local terms energy: -72.315238 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -363.327037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.327037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.327037 (E_RNA) where: Base-Base interactions energy: -251.805 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.453 local terms energy: -111.069071 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -24.032 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -363.112334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.112334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.112334 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.389 local terms energy: -106.623728 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -355.485296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.485296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.485296 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -97.657 Base-Backbone interact. energy: -1.576 local terms energy: -103.573459 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -332.114087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.114087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.114087 (E_RNA) where: Base-Base interactions energy: -219.999 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.485 local terms energy: -111.629865 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.484 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -322.122314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.122314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122314 (E_RNA) where: Base-Base interactions energy: -215.149 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.148 local terms energy: -106.826122 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -23.775 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -305.187348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.187348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187348 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.104 local terms energy: -104.375696 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -13.665 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -295.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081799 (E_RNA) where: Base-Base interactions energy: -193.144 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.086 local terms energy: -101.851469 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -308.468577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.468577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.468577 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -97.887 Base-Backbone interact. energy: 0.273 local terms energy: -86.420806 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -171.760085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.760085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.760085 (E_RNA) where: Base-Base interactions energy: -100.999 where: short stacking energy: -58.748 Base-Backbone interact. energy: -0.352 local terms energy: -70.409579 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -8.973 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -130.039328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039328 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -53.395 Base-Backbone interact. energy: -0.548 local terms energy: -64.997728 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -10.076 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -358.688068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.688068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.688068 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -92.272 Base-Backbone interact. energy: -0.332 local terms energy: -109.167455 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -351.882553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.882553 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.111 local terms energy: -105.337973 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -12.957 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -363.373993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.373993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.373993 (E_RNA) where: Base-Base interactions energy: -257.708 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.815 local terms energy: -104.850276 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -340.136374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.136374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136374 (E_RNA) where: Base-Base interactions energy: -227.039 where: short stacking energy: -107.941 Base-Backbone interact. energy: -1.296 local terms energy: -111.801317 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -331.013103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.013103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.013103 (E_RNA) where: Base-Base interactions energy: -228.423 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.373 local terms energy: -102.217455 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -300.720010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.720010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720010 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.206 local terms energy: -96.846789 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -310.876819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.876819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876819 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -91.799 Base-Backbone interact. energy: 2.103 local terms energy: -95.693500 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -310.869147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869147 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.146 local terms energy: -95.520758 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -176.224970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.224970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.224970 (E_RNA) where: Base-Base interactions energy: -103.903 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.375 local terms energy: -71.946706 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -118.279289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279289 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -44.681 Base-Backbone interact. energy: 0.475 local terms energy: -52.764602 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 0.473 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -360.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.946990 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.316 local terms energy: -110.263500 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -340.576110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.576110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.576110 (E_RNA) where: Base-Base interactions energy: -236.868 where: short stacking energy: -88.189 Base-Backbone interact. energy: 0.095 local terms energy: -103.802573 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -21.777 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -339.172888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.172888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172888 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.162 local terms energy: -103.602575 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -358.898354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.898354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.898354 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -99.339 Base-Backbone interact. energy: -0.428 local terms energy: -101.260652 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -16.207 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -326.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.493362 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.192 local terms energy: -105.856578 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -312.424561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.424561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.424561 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -96.852 Base-Backbone interact. energy: 1.597 local terms energy: -101.371484 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -316.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.692044 (E_RNA) where: Base-Base interactions energy: -220.918 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.125 local terms energy: -95.649447 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -298.071771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.071771 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -81.931 Base-Backbone interact. energy: -0.174 local terms energy: -86.516619 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -131.113106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.113106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.113106 (E_RNA) where: Base-Base interactions energy: -60.439 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.158 local terms energy: -70.515260 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: 1.797 tors. eta vs tors. theta energy: -5.833 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -111.715828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.715828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.715828 (E_RNA) where: Base-Base interactions energy: -35.959 where: short stacking energy: -32.710 Base-Backbone interact. energy: 1.647 local terms energy: -77.403548 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -374.851626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851626 (E_RNA) where: Base-Base interactions energy: -266.242 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.363 local terms energy: -108.247067 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -345.113855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.113855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.113855 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -101.323 Base-Backbone interact. energy: 0.678 local terms energy: -108.916221 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.003 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -357.532525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.532525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.532525 (E_RNA) where: Base-Base interactions energy: -247.598 where: short stacking energy: -93.066 Base-Backbone interact. energy: -1.353 local terms energy: -108.581793 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.018 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -356.811143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.811143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.811143 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.641 local terms energy: -106.530688 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -314.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.552696 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -94.460 Base-Backbone interact. energy: -1.111 local terms energy: -95.358156 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.045 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -307.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.689098 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.260 local terms energy: -90.263695 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -309.685996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685996 (E_RNA) where: Base-Base interactions energy: -211.880 where: short stacking energy: -88.259 Base-Backbone interact. energy: 0.335 local terms energy: -98.141624 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -307.975428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975428 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.007 local terms energy: -110.122165 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -120.502212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.502212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.502212 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.100 local terms energy: -70.986307 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -111.552967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.552967 (E_RNA) where: Base-Base interactions energy: -47.111 where: short stacking energy: -22.309 Base-Backbone interact. energy: 0.943 local terms energy: -65.384943 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -0.787 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -359.611309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.611309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611309 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.526 local terms energy: -113.270162 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -349.338605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338605 (E_RNA) where: Base-Base interactions energy: -231.436 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.672 local terms energy: -117.229888 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -365.126465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.126465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.126465 (E_RNA) where: Base-Base interactions energy: -252.145 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.368 local terms energy: -112.613478 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -26.445 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -337.916995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.916995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.916995 (E_RNA) where: Base-Base interactions energy: -228.983 where: short stacking energy: -91.855 Base-Backbone interact. energy: 0.360 local terms energy: -109.293944 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -309.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.500175 (E_RNA) where: Base-Base interactions energy: -209.802 where: short stacking energy: -103.348 Base-Backbone interact. energy: 0.979 local terms energy: -100.676881 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -23.293 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -301.576849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.576849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.576849 (E_RNA) where: Base-Base interactions energy: -202.704 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.717 local terms energy: -98.155627 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -308.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019282 (E_RNA) where: Base-Base interactions energy: -196.638 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.209 local terms energy: -111.172112 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.188 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -308.634811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.634811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.634811 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.065 local terms energy: -96.440568 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -170.103871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.103871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.103871 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.165 local terms energy: -88.625051 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -133.434076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.434076 (E_RNA) where: Base-Base interactions energy: -62.865 where: short stacking energy: -50.321 Base-Backbone interact. energy: -0.181 local terms energy: -70.388787 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -7.178 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -357.135457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.135457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.135457 (E_RNA) where: Base-Base interactions energy: -244.827 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.537 local terms energy: -111.771451 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -13.881 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -372.572473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.572473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.572473 (E_RNA) where: Base-Base interactions energy: -254.107 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.238 local terms energy: -118.227311 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -342.054174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054174 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.235 local terms energy: -109.812480 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -318.914075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.914075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914075 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -89.516 Base-Backbone interact. energy: 0.719 local terms energy: -102.275415 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -13.458 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -341.675142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.675142 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.036 local terms energy: -103.455022 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -309.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.029362 (E_RNA) where: Base-Base interactions energy: -212.168 where: short stacking energy: -91.931 Base-Backbone interact. energy: 0.522 local terms energy: -97.383618 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.215 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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -302.857043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.857043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.857043 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -80.322 Base-Backbone interact. energy: -1.370 local terms energy: -95.702730 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.838 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -303.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.222531 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.164 local terms energy: -94.065060 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -156.795463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.795463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.795463 (E_RNA) where: Base-Base interactions energy: -85.779 where: short stacking energy: -50.094 Base-Backbone interact. energy: 1.915 local terms energy: -72.931444 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -121.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.216854 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -38.211 Base-Backbone interact. energy: 1.313 local terms energy: -68.758848 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -2.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -364.495219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.495219 (E_RNA) where: Base-Base interactions energy: -253.100 where: short stacking energy: -102.028 Base-Backbone interact. energy: -1.092 local terms energy: -110.303424 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -23.715 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -378.839444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.839444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.839444 (E_RNA) where: Base-Base interactions energy: -255.777 where: short stacking energy: -103.266 Base-Backbone interact. energy: -1.000 local terms energy: -122.062640 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -341.778448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.778448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.778448 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -104.297 Base-Backbone interact. energy: -0.933 local terms energy: -109.509298 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -333.322537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.322537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322537 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.037 local terms energy: -108.438564 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -332.548357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.548357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548357 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -95.893 Base-Backbone interact. energy: -1.935 local terms energy: -101.312253 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -318.326752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326752 (E_RNA) where: Base-Base interactions energy: -215.358 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.011 local terms energy: -102.958236 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -310.813014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813014 (E_RNA) where: Base-Base interactions energy: -207.978 where: short stacking energy: -88.603 Base-Backbone interact. energy: -0.048 local terms energy: -102.787945 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -311.638548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638548 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.153 local terms energy: -96.585184 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -156.914152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.914152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.914152 (E_RNA) where: Base-Base interactions energy: -84.219 where: short stacking energy: -56.817 Base-Backbone interact. energy: -0.195 local terms energy: -72.500224 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -116.676040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.676040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.676040 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -49.772 Base-Backbone interact. energy: -0.432 local terms energy: -65.655993 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -363.747128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.747128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.747128 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.342 local terms energy: -119.615693 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -372.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578768 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -96.302 Base-Backbone interact. energy: 0.254 local terms energy: -111.876245 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -334.270850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.270850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.270850 (E_RNA) where: Base-Base interactions energy: -221.111 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.279 local terms energy: -112.880701 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.689 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -322.584671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.584671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584671 (E_RNA) where: Base-Base interactions energy: -222.770 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.179 local terms energy: -99.636098 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -330.723926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.723926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.723926 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.167 local terms energy: -94.100255 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -317.612399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.612399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612399 (E_RNA) where: Base-Base interactions energy: -216.914 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.805 local terms energy: -99.893370 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.079 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -311.976965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.976965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.976965 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.326 local terms energy: -100.141990 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -299.440336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.440336 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.003 local terms energy: -89.760391 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.042060 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -39.103 Base-Backbone interact. energy: 3.275 local terms energy: -70.131292 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -108.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161787 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -26.085 Base-Backbone interact. energy: 0.239 local terms energy: -73.746482 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -362.885516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.885516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.885516 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.402 local terms energy: -110.425067 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -372.326110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.326110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.326110 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.578 local terms energy: -112.450137 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -347.218229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.218229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.218229 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.021 local terms energy: -114.631949 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -30.965 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -334.516359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.516359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.516359 (E_RNA) where: Base-Base interactions energy: -224.097 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.171 local terms energy: -110.248797 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.646 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -314.255063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255063 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -77.581 Base-Backbone interact. energy: -0.419 local terms energy: -102.099825 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -319.361673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.361673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.361673 (E_RNA) where: Base-Base interactions energy: -233.640 where: short stacking energy: -86.919 Base-Backbone interact. energy: -1.002 local terms energy: -84.720057 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -296.302175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.302175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.302175 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.319 local terms energy: -101.748759 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -286.337890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.337890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.337890 (E_RNA) where: Base-Base interactions energy: -202.168 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.163 local terms energy: -84.007117 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -122.298125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.298125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.298125 (E_RNA) where: Base-Base interactions energy: -55.061 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.182 local terms energy: -67.055355 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -0.675 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -116.984376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.984376 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.097 local terms energy: -82.677464 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -362.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863408 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.805 local terms energy: -115.122262 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -370.773341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773341 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -97.610 Base-Backbone interact. energy: -1.053 local terms energy: -107.129884 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.776 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -344.508758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.508758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.508758 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.168 local terms energy: -116.161452 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -341.775548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775548 (E_RNA) where: Base-Base interactions energy: -232.423 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.004 local terms energy: -109.348468 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -328.916671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.916671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.916671 (E_RNA) where: Base-Base interactions energy: -226.836 where: short stacking energy: -88.469 Base-Backbone interact. energy: -0.777 local terms energy: -101.303628 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -323.222309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.222309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.222309 (E_RNA) where: Base-Base interactions energy: -219.804 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.986 local terms energy: -102.432900 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -22.670 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -321.498602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.498602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.498602 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.094 local terms energy: -103.231538 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -249.244679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.244679 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -78.587 Base-Backbone interact. energy: -1.350 local terms energy: -82.308081 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -120.153290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.153290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.153290 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.216 local terms energy: -77.124748 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -131.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.491756 (E_RNA) where: Base-Base interactions energy: -56.173 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.470 local terms energy: -74.848782 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -2.062 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -369.228513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.228513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.228513 (E_RNA) where: Base-Base interactions energy: -255.919 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.403 local terms energy: -112.906204 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -357.119408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.119408 (E_RNA) where: Base-Base interactions energy: -247.249 where: short stacking energy: -101.100 Base-Backbone interact. energy: 0.281 local terms energy: -110.151240 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -30.611 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -352.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.153287 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.289 local terms energy: -110.874046 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -327.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.771284 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.570 local terms energy: -97.336353 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -17.605 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -329.638273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.638273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.638273 (E_RNA) where: Base-Base interactions energy: -222.578 where: short stacking energy: -100.830 Base-Backbone interact. energy: -1.559 local terms energy: -105.501381 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -17.386 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -310.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.898864 (E_RNA) where: Base-Base interactions energy: -219.113 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.187 local terms energy: -91.599227 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -26.283 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -320.752193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752193 (E_RNA) where: Base-Base interactions energy: -208.831 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.893 local terms energy: -111.028635 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.637 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -274.995075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.995075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.995075 (E_RNA) where: Base-Base interactions energy: -177.716 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.038 local terms energy: -97.241192 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -134.568052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.568052 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -36.353 Base-Backbone interact. energy: -0.137 local terms energy: -83.838027 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -110.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.863376 (E_RNA) where: Base-Base interactions energy: -47.792 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.244 local terms energy: -62.826706 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -375.679118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.679118 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.155 local terms energy: -115.992649 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.280 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -368.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.657950 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.893 local terms energy: -113.062233 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -29.099 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -329.973640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.973640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973640 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -98.683 Base-Backbone interact. energy: 0.396 local terms energy: -100.877512 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -327.352688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.352688 (E_RNA) where: Base-Base interactions energy: -215.976 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.132 local terms energy: -111.244749 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.727 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: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -319.627355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.627355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.627355 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.743 local terms energy: -101.349695 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -325.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.720302 (E_RNA) where: Base-Base interactions energy: -222.786 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.280 local terms energy: -102.655120 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -314.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.757354 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -85.163 Base-Backbone interact. energy: -0.401 local terms energy: -111.685066 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -23.739 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -279.982930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.982930 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -82.527 Base-Backbone interact. energy: 0.356 local terms energy: -105.096527 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -117.468307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.468307 (E_RNA) where: Base-Base interactions energy: -34.172 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.156 local terms energy: -83.140184 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -16.114 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -112.127454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.127454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.127454 (E_RNA) where: Base-Base interactions energy: -40.483 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.478 local terms energy: -71.166124 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -3.893 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -377.352097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.352097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352097 (E_RNA) where: Base-Base interactions energy: -255.628 where: short stacking energy: -104.956 Base-Backbone interact. energy: -2.732 local terms energy: -118.991602 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -355.192319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192319 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -93.812 Base-Backbone interact. energy: -1.311 local terms energy: -115.282794 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.873 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -324.029912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029912 (E_RNA) where: Base-Base interactions energy: -216.924 where: short stacking energy: -90.941 Base-Backbone interact. energy: -0.399 local terms energy: -106.706604 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -327.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.922881 (E_RNA) where: Base-Base interactions energy: -220.755 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.145 local terms energy: -107.023333 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.878 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -320.465093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.465093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.465093 (E_RNA) where: Base-Base interactions energy: -225.502 where: short stacking energy: -94.656 Base-Backbone interact. energy: -0.195 local terms energy: -94.767723 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -319.971481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.971481 (E_RNA) where: Base-Base interactions energy: -218.168 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.942 local terms energy: -100.861480 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -303.195387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.195387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.195387 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.470 local terms energy: -87.216701 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -254.135481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.135481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.135481 (E_RNA) where: Base-Base interactions energy: -164.928 where: short stacking energy: -75.579 Base-Backbone interact. energy: -0.226 local terms energy: -88.981205 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -148.783314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.783314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.783314 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.065 local terms energy: -61.932484 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -103.775606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.775606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.775606 (E_RNA) where: Base-Base interactions energy: -31.988 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.420 local terms energy: -71.367464 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -8.287 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -370.998562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.998562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.998562 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.328 local terms energy: -109.112817 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -352.434013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.434013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.434013 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.220 local terms energy: -108.281200 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.812 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: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -346.219683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.219683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219683 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.208 local terms energy: -112.825115 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -26.963 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -349.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.416354 (E_RNA) where: Base-Base interactions energy: -232.703 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.048 local terms energy: -116.665962 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -32.807 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: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -324.376363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376363 (E_RNA) where: Base-Base interactions energy: -220.013 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.195 local terms energy: -104.168500 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -317.275936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.275936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.275936 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -78.849 Base-Backbone interact. energy: 0.028 local terms energy: -95.579869 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.834 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -312.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.641116 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -86.831 Base-Backbone interact. energy: -0.170 local terms energy: -104.114272 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.763 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -262.931488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.931488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.931488 (E_RNA) where: Base-Base interactions energy: -160.394 where: short stacking energy: -84.339 Base-Backbone interact. energy: 0.913 local terms energy: -103.450135 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -160.830322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.830322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.830322 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -50.060 Base-Backbone interact. energy: 1.866 local terms energy: -82.556408 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -113.475476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.475476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.475476 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.131 local terms energy: -75.896357 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -3.326 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -373.435013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.435013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.435013 (E_RNA) where: Base-Base interactions energy: -266.509 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.809 local terms energy: -106.117278 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.039 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -364.526049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526049 (E_RNA) where: Base-Base interactions energy: -247.404 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.362 local terms energy: -116.760322 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -351.741816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.741816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741816 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.122 local terms energy: -109.681457 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -342.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070996 (E_RNA) where: Base-Base interactions energy: -232.381 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.694 local terms energy: -108.995932 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.107960 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.661 local terms energy: -109.375349 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -329.378574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.378574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.378574 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -95.509 Base-Backbone interact. energy: 0.842 local terms energy: -108.497214 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -311.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.289354 (E_RNA) where: Base-Base interactions energy: -214.645 where: short stacking energy: -88.589 Base-Backbone interact. energy: -0.292 local terms energy: -96.351990 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -9.122 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -260.886072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.886072 (E_RNA) where: Base-Base interactions energy: -159.901 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.707 local terms energy: -100.277946 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -123.067357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.067357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.067357 (E_RNA) where: Base-Base interactions energy: -54.017 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.152 local terms energy: -68.898306 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -165.088968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.088968 (E_RNA) where: Base-Base interactions energy: -99.336 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.211 local terms energy: -65.542157 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -372.318823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.318823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.318823 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.781 local terms energy: -111.890209 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -352.068777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.068777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.068777 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.487 local terms energy: -102.431583 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -342.772743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.772743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.772743 (E_RNA) where: Base-Base interactions energy: -235.383 where: short stacking energy: -101.746 Base-Backbone interact. energy: -0.246 local terms energy: -107.144479 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -338.965297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.965297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.965297 (E_RNA) where: Base-Base interactions energy: -235.291 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.279 local terms energy: -103.395961 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -343.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.632456 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.015 local terms energy: -103.480934 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -319.481656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.481656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481656 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.225 local terms energy: -102.753869 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -323.995585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.995585 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.241 local terms energy: -107.170487 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -18.222 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -244.997761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.997761 (E_RNA) where: Base-Base interactions energy: -156.760 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.120 local terms energy: -88.116883 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -136.140768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.140768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.140768 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.265 local terms energy: -70.197477 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -195.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319415 (E_RNA) where: Base-Base interactions energy: -109.172 where: short stacking energy: -59.022 Base-Backbone interact. energy: -1.301 local terms energy: -84.845565 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -13.971 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -371.921157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.921157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.921157 (E_RNA) where: Base-Base interactions energy: -257.191 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.389 local terms energy: -114.341048 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -365.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.450304 (E_RNA) where: Base-Base interactions energy: -253.192 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.464 local terms energy: -111.794192 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -347.101876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.101876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.101876 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.043 local terms energy: -113.640015 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -30.183 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -342.426375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.426375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.426375 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -92.737 Base-Backbone interact. energy: 0.190 local terms energy: -104.227470 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.139 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -324.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.345365 (E_RNA) where: Base-Base interactions energy: -214.034 where: short stacking energy: -88.328 Base-Backbone interact. energy: 0.045 local terms energy: -110.356045 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -323.293304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.293304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.293304 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.270 local terms energy: -112.605322 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -308.027173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.027173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027173 (E_RNA) where: Base-Base interactions energy: -204.755 where: short stacking energy: -86.140 Base-Backbone interact. energy: -0.228 local terms energy: -103.044355 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -244.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.567930 (E_RNA) where: Base-Base interactions energy: -152.457 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.304 local terms energy: -91.807151 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -204.256861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.256861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.256861 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.952 local terms energy: -85.998153 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -102.017046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.017046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.017046 (E_RNA) where: Base-Base interactions energy: -26.062 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.241 local terms energy: -75.714082 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -3.146 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -369.559343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.559343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.559343 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.871 local terms energy: -116.421898 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -371.746602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746602 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -97.343 Base-Backbone interact. energy: 0.301 local terms energy: -113.681681 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -25.689 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -347.045590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.045590 (E_RNA) where: Base-Base interactions energy: -224.958 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.270 local terms energy: -121.817242 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -332.016857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016857 (E_RNA) where: Base-Base interactions energy: -217.027 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.192 local terms energy: -114.797460 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -354.721824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721824 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -94.930 Base-Backbone interact. energy: -0.288 local terms energy: -110.736688 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -332.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.828738 (E_RNA) where: Base-Base interactions energy: -220.414 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.195 local terms energy: -112.219711 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -313.596140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.596140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.596140 (E_RNA) where: Base-Base interactions energy: -213.313 where: short stacking energy: -98.813 Base-Backbone interact. energy: 1.361 local terms energy: -101.644290 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -194.845276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.845276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.845276 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.293 local terms energy: -80.668780 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -241.728820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.728820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728820 (E_RNA) where: Base-Base interactions energy: -147.977 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.779 local terms energy: -92.973575 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.795 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -118.898453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.898453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.898453 (E_RNA) where: Base-Base interactions energy: -52.946 where: short stacking energy: -42.240 Base-Backbone interact. energy: 0.477 local terms energy: -66.428934 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -0.986 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -379.964187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.964187 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.006 local terms energy: -113.803897 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.030 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -365.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186548 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -100.459 Base-Backbone interact. energy: -0.223 local terms energy: -118.174593 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.113 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: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -344.507405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507405 (E_RNA) where: Base-Base interactions energy: -232.635 where: short stacking energy: -105.936 Base-Backbone interact. energy: -0.107 local terms energy: -111.765431 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -330.317028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.317028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.317028 (E_RNA) where: Base-Base interactions energy: -235.797 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.017 local terms energy: -94.502785 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -322.273337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273337 (E_RNA) where: Base-Base interactions energy: -215.381 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.460 local terms energy: -106.432337 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -327.993237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993237 (E_RNA) where: Base-Base interactions energy: -237.763 where: short stacking energy: -85.085 Base-Backbone interact. energy: -0.963 local terms energy: -89.267834 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -304.721521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.721521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.721521 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.192 local terms energy: -98.852481 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -199.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.817717 (E_RNA) where: Base-Base interactions energy: -115.248 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.012 local terms energy: -84.557190 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -252.628437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.628437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.628437 (E_RNA) where: Base-Base interactions energy: -167.638 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.472 local terms energy: -84.518326 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.643 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -108.384080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.384080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.384080 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -36.390 Base-Backbone interact. energy: -0.222 local terms energy: -64.529874 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -375.271730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.271730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.271730 (E_RNA) where: Base-Base interactions energy: -252.512 where: short stacking energy: -94.599 Base-Backbone interact. energy: -0.619 local terms energy: -122.140692 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.135 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -357.001473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.001473 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -99.559 Base-Backbone interact. energy: -1.008 local terms energy: -113.453475 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -23.219 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: 411 Temperature: 1.000000 Total energy: -345.179136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.179136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.179136 (E_RNA) where: Base-Base interactions energy: -229.267 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.095 local terms energy: -115.817456 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.438 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: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -337.335091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335091 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -96.848 Base-Backbone interact. energy: -0.222 local terms energy: -115.479297 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -324.029911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029911 (E_RNA) where: Base-Base interactions energy: -214.741 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.459 local terms energy: -108.829438 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.186 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -315.362471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.362471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.362471 (E_RNA) where: Base-Base interactions energy: -217.913 where: short stacking energy: -96.402 Base-Backbone interact. energy: 0.050 local terms energy: -97.499345 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -314.313362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.313362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.313362 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.552 local terms energy: -90.864239 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -248.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.356932 (E_RNA) where: Base-Base interactions energy: -157.590 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.072 local terms energy: -90.694671 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -205.435880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.435880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435880 (E_RNA) where: Base-Base interactions energy: -121.291 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.030 local terms energy: -84.115490 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -15.352 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -115.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.295302 (E_RNA) where: Base-Base interactions energy: -38.008 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.180 local terms energy: -77.107071 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -372.347572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.347572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347572 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.713 local terms energy: -109.700179 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.984 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -364.913169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.913169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.913169 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.925 local terms energy: -121.667781 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -345.417995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417995 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.107 local terms energy: -116.076587 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -342.555256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555256 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.006 local terms energy: -115.376189 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.571 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -328.554988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.554988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.554988 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.673 local terms energy: -105.242271 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -315.290383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.290383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.290383 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.005 local terms energy: -108.961174 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -14.374 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -314.347713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347713 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.655 local terms energy: -93.744215 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -244.967732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.967732 (E_RNA) where: Base-Base interactions energy: -153.507 where: short stacking energy: -69.050 Base-Backbone interact. energy: -0.889 local terms energy: -90.572291 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -238.836347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836347 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.282 local terms energy: -92.268711 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -141.678930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.678930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.678930 (E_RNA) where: Base-Base interactions energy: -83.443 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.654 local terms energy: -57.581827 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -380.228763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.228763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.228763 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.222 local terms energy: -113.961038 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -359.836870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.836870 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.161 local terms energy: -113.628834 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -26.493 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -355.943349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.943349 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -87.435 Base-Backbone interact. energy: 0.520 local terms energy: -111.380205 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -333.381173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381173 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.386 local terms energy: -110.354824 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -316.466915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.466915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.466915 (E_RNA) where: Base-Base interactions energy: -210.040 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.198 local terms energy: -106.229412 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -327.136956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.136956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.136956 (E_RNA) where: Base-Base interactions energy: -226.043 where: short stacking energy: -84.858 Base-Backbone interact. energy: 2.229 local terms energy: -103.322643 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -19.048 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -314.304686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.304686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304686 (E_RNA) where: Base-Base interactions energy: -218.084 where: short stacking energy: -90.288 Base-Backbone interact. energy: 2.370 local terms energy: -98.591378 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -251.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.185227 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.006 local terms energy: -87.494319 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -16.158 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -233.681257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.681257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.681257 (E_RNA) where: Base-Base interactions energy: -155.746 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.719 local terms energy: -77.216386 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -165.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.333367 (E_RNA) where: Base-Base interactions energy: -97.663 where: short stacking energy: -52.027 Base-Backbone interact. energy: 0.314 local terms energy: -67.984640 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -374.171603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.171603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171603 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.191 local terms energy: -113.661625 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -360.347421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.347421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.347421 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -111.753 Base-Backbone interact. energy: -0.006 local terms energy: -116.741599 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -30.339 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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -356.352860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.352860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.352860 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.420 local terms energy: -102.286267 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.180 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -341.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567445 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.159 local terms energy: -104.135600 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -323.851035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851035 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -87.112 Base-Backbone interact. energy: 1.036 local terms energy: -105.950658 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -334.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.113449 (E_RNA) where: Base-Base interactions energy: -234.091 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.103 local terms energy: -99.919668 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -248.465501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.465501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.465501 (E_RNA) where: Base-Base interactions energy: -161.966 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.932 local terms energy: -85.566693 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -286.972497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.972497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972497 (E_RNA) where: Base-Base interactions energy: -191.825 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.244 local terms energy: -94.902983 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -234.534137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.534137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.534137 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.044 local terms energy: -82.831542 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -162.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.119242 (E_RNA) where: Base-Base interactions energy: -90.399 where: short stacking energy: -40.170 Base-Backbone interact. energy: -0.295 local terms energy: -71.424523 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -4.999 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -385.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113419 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.441 local terms energy: -119.064076 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -351.468575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.468575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.468575 (E_RNA) where: Base-Base interactions energy: -234.136 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.819 local terms energy: -116.513799 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -355.789450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.789450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.789450 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -96.779 Base-Backbone interact. energy: -1.047 local terms energy: -105.698734 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -342.201709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.201709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.201709 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -103.131 Base-Backbone interact. energy: 0.668 local terms energy: -115.431857 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -14.866 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -333.368494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.368494 (E_RNA) where: Base-Base interactions energy: -220.731 where: short stacking energy: -93.073 Base-Backbone interact. energy: 1.828 local terms energy: -114.465577 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -323.626833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.626833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.626833 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.961 local terms energy: -96.473248 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -259.461795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.461795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.461795 (E_RNA) where: Base-Base interactions energy: -166.222 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.991 local terms energy: -92.248990 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -15.705 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: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -262.157373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.157373 (E_RNA) where: Base-Base interactions energy: -167.722 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.337 local terms energy: -94.098776 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -244.809029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.809029 (E_RNA) where: Base-Base interactions energy: -150.593 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.158 local terms energy: -94.058261 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.042 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -128.443017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.443017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.443017 (E_RNA) where: Base-Base interactions energy: -51.930 where: short stacking energy: -51.930 Base-Backbone interact. energy: -1.194 local terms energy: -75.319111 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.269 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -384.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.665848 (E_RNA) where: Base-Base interactions energy: -267.514 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.484 local terms energy: -116.668081 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -345.588794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.588794 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.070 local terms energy: -118.314742 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -29.878 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -343.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.459158 (E_RNA) where: Base-Base interactions energy: -231.468 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.826 local terms energy: -111.165562 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -334.716597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.716597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.716597 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.176 local terms energy: -103.126284 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -337.231646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.231646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.231646 (E_RNA) where: Base-Base interactions energy: -233.011 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.011 local terms energy: -104.208954 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -28.438 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -339.626429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.626429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.626429 (E_RNA) where: Base-Base interactions energy: -236.985 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.068 local terms energy: -102.573737 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -264.847447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.847447 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.711 local terms energy: -93.393223 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -236.971906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.971906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.971906 (E_RNA) where: Base-Base interactions energy: -146.907 where: short stacking energy: -65.288 Base-Backbone interact. energy: 0.110 local terms energy: -90.175799 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -224.426359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426359 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.208 local terms energy: -80.587118 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -134.994845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.994845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.994845 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.113 local terms energy: -70.837074 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -380.105273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.105273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.105273 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -102.803 Base-Backbone interact. energy: -0.553 local terms energy: -115.108112 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -354.839558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.839558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.839558 (E_RNA) where: Base-Base interactions energy: -240.521 where: short stacking energy: -114.058 Base-Backbone interact. energy: -2.673 local terms energy: -111.645759 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -336.226863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226863 (E_RNA) where: Base-Base interactions energy: -232.050 where: short stacking energy: -99.108 Base-Backbone interact. energy: 0.165 local terms energy: -104.342274 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -350.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.862758 (E_RNA) where: Base-Base interactions energy: -233.869 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.259 local terms energy: -116.734574 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -344.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.577443 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.032 local terms energy: -92.957326 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -22.767 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -326.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063830 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.110 local terms energy: -107.128118 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -274.371272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.371272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.371272 (E_RNA) where: Base-Base interactions energy: -180.223 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.920 local terms energy: -93.228049 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -26.324 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -256.914288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.914288 (E_RNA) where: Base-Base interactions energy: -164.788 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.031 local terms energy: -92.096101 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -233.277009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.277009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.277009 (E_RNA) where: Base-Base interactions energy: -149.372 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.205 local terms energy: -83.700822 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -109.568110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.568110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.568110 (E_RNA) where: Base-Base interactions energy: -41.213 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.101 local terms energy: -68.254219 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -379.722209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.722209 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -102.841 Base-Backbone interact. energy: -0.603 local terms energy: -110.447707 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -360.034803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.034803 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -107.424 Base-Backbone interact. energy: -1.184 local terms energy: -118.737374 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -339.690484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690484 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.720 local terms energy: -110.553718 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.768 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -345.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.201831 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.576 local terms energy: -112.802215 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -28.070 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -325.075676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.075676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.075676 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.497 local terms energy: -90.817049 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -20.945 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -326.002868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.002868 (E_RNA) where: Base-Base interactions energy: -232.098 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.427 local terms energy: -93.478141 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -265.503017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.503017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.503017 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -80.987 Base-Backbone interact. energy: -0.468 local terms energy: -82.387946 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -243.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.464232 (E_RNA) where: Base-Base interactions energy: -151.933 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.204 local terms energy: -91.327373 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -13.830 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -248.335286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.335286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.335286 (E_RNA) where: Base-Base interactions energy: -161.311 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.756 local terms energy: -86.268566 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -111.770723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.770723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.770723 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.210 local terms energy: -73.897481 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -377.820329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.820329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.820329 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.830 local terms energy: -111.585176 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -362.667819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.667819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.667819 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -112.961 Base-Backbone interact. energy: -0.103 local terms energy: -116.333048 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -338.796510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.796510 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.244 local terms energy: -113.475958 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -339.707975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.707975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.707975 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.214 local terms energy: -102.189709 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -335.211836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211836 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.106 local terms energy: -102.896428 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -322.946465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.946465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.946465 (E_RNA) where: Base-Base interactions energy: -235.317 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.007 local terms energy: -87.622764 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -276.130617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.130617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.130617 (E_RNA) where: Base-Base interactions energy: -177.168 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.382 local terms energy: -98.580770 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -23.046 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: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -252.952249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.952249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.952249 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -69.904 Base-Backbone interact. energy: -2.468 local terms energy: -90.442117 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -15.308 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -234.738579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.738579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738579 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -69.850 Base-Backbone interact. energy: 1.380 local terms energy: -90.033854 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -134.045062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.045062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.045062 (E_RNA) where: Base-Base interactions energy: -54.374 where: short stacking energy: -54.374 Base-Backbone interact. energy: -0.215 local terms energy: -79.455909 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -383.081217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081217 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.373 local terms energy: -116.544193 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -357.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849457 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.916 local terms energy: -124.019860 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.668 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -349.517868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.517868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.517868 (E_RNA) where: Base-Base interactions energy: -240.755 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.315 local terms energy: -108.448154 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -323.871121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.871121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.871121 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.295 local terms energy: -104.404671 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -28.149 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -335.856027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.856027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.856027 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.315 local terms energy: -107.913715 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -325.319076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.319076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.319076 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -98.586 Base-Backbone interact. energy: -0.325 local terms energy: -98.303520 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -246.030984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.030984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030984 (E_RNA) where: Base-Base interactions energy: -162.617 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.219 local terms energy: -83.195331 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -256.447197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.447197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.447197 (E_RNA) where: Base-Base interactions energy: -160.234 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.595 local terms energy: -95.618626 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.725 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -246.324287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.324287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.324287 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.080 local terms energy: -89.674510 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.795 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -111.398608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.398608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.398608 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -42.154 Base-Backbone interact. energy: 0.338 local terms energy: -69.582719 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -373.248920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.248920 (E_RNA) where: Base-Base interactions energy: -249.304 where: short stacking energy: -103.070 Base-Backbone interact. energy: -1.026 local terms energy: -122.919090 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -355.000237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000237 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.345 local terms energy: -105.783016 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -347.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.182556 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -105.086 Base-Backbone interact. energy: -0.127 local terms energy: -115.925206 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -330.162724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.162724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.162724 (E_RNA) where: Base-Base interactions energy: -224.060 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.360 local terms energy: -105.742743 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -22.962 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: 421 Temperature: 1.100000 Total energy: -337.263308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.263308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.263308 (E_RNA) where: Base-Base interactions energy: -233.899 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.120 local terms energy: -103.244184 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -11.671 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: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -321.491274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.491274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.491274 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -94.848 Base-Backbone interact. energy: 0.231 local terms energy: -104.369196 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.201 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -257.740748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.740748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740748 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.273 local terms energy: -95.408763 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -279.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.973371 (E_RNA) where: Base-Base interactions energy: -182.944 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.049 local terms energy: -96.980180 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -239.736540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.736540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.736540 (E_RNA) where: Base-Base interactions energy: -160.875 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.681 local terms energy: -78.180594 where: bonds (distance) C4'-P energy: -6.982 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -11.962 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.824071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.824071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824071 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -38.071 Base-Backbone interact. energy: -0.178 local terms energy: -73.574777 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -369.127214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.127214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.127214 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.410 local terms energy: -116.323261 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -349.836858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.836858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836858 (E_RNA) where: Base-Base interactions energy: -242.591 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.085 local terms energy: -107.160800 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -332.972760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.972760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.972760 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -96.793 Base-Backbone interact. energy: -1.102 local terms energy: -109.318825 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.090 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: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -338.577496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.577496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.577496 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -102.598 Base-Backbone interact. energy: 0.022 local terms energy: -109.481614 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -339.791102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791102 (E_RNA) where: Base-Base interactions energy: -233.717 where: short stacking energy: -88.509 Base-Backbone interact. energy: -0.197 local terms energy: -105.877758 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -313.710107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.710107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.710107 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.126 local terms energy: -104.313908 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -264.270186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.270186 (E_RNA) where: Base-Base interactions energy: -167.423 where: short stacking energy: -84.419 Base-Backbone interact. energy: -0.377 local terms energy: -96.470325 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -14.324 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -250.047887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.047887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.047887 (E_RNA) where: Base-Base interactions energy: -163.687 where: short stacking energy: -75.086 Base-Backbone interact. energy: -1.019 local terms energy: -85.342242 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -239.418933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.418933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.418933 (E_RNA) where: Base-Base interactions energy: -149.394 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.188 local terms energy: -89.836563 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -15.913 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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -117.904875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.904875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.904875 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -40.026 Base-Backbone interact. energy: 0.098 local terms energy: -70.881647 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -3.644 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -373.031337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.031337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031337 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.117 local terms energy: -107.927752 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -347.679621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.679621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.679621 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.089 local terms energy: -105.464007 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -336.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.901466 (E_RNA) where: Base-Base interactions energy: -222.407 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.756 local terms energy: -113.738155 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -342.795442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795442 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -91.137 Base-Backbone interact. energy: -0.449 local terms energy: -104.585144 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.759 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -333.166018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166018 (E_RNA) where: Base-Base interactions energy: -222.917 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.714 local terms energy: -109.535121 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -325.316475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.316475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.316475 (E_RNA) where: Base-Base interactions energy: -224.230 where: short stacking energy: -91.472 Base-Backbone interact. energy: 0.085 local terms energy: -101.171544 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.175 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -279.393162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.393162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.393162 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -83.866 Base-Backbone interact. energy: -0.140 local terms energy: -96.140371 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -15.511 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: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -252.044983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.044983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.044983 (E_RNA) where: Base-Base interactions energy: -175.514 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.109 local terms energy: -76.422727 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -0.142 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -231.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.790802 (E_RNA) where: Base-Base interactions energy: -156.868 where: short stacking energy: -67.446 Base-Backbone interact. energy: 0.946 local terms energy: -75.868186 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -9.590 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -118.862369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.862369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.862369 (E_RNA) where: Base-Base interactions energy: -43.085 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.354 local terms energy: -75.422762 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -362.261468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.261468 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -98.850 Base-Backbone interact. energy: -2.331 local terms energy: -111.428525 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -375.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080986 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -102.325 Base-Backbone interact. energy: -0.024 local terms energy: -113.216906 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -352.911035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.911035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.911035 (E_RNA) where: Base-Base interactions energy: -243.903 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.677 local terms energy: -108.331294 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -334.894980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894980 (E_RNA) where: Base-Base interactions energy: -221.491 where: short stacking energy: -105.406 Base-Backbone interact. energy: 0.330 local terms energy: -113.734486 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -25.551 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: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -316.541282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.541282 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.263 local terms energy: -101.853931 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.233 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -322.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782173 (E_RNA) where: Base-Base interactions energy: -220.543 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.148 local terms energy: -102.091729 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -267.735117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.735117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.735117 (E_RNA) where: Base-Base interactions energy: -166.427 where: short stacking energy: -87.439 Base-Backbone interact. energy: -0.025 local terms energy: -101.282898 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -26.679 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -278.480201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.480201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.480201 (E_RNA) where: Base-Base interactions energy: -186.692 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.297 local terms energy: -91.490803 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -17.320 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -258.910755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.910755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.910755 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.433 local terms energy: -94.739516 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -124.877178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.877178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.877178 (E_RNA) where: Base-Base interactions energy: -54.714 where: short stacking energy: -54.714 Base-Backbone interact. energy: -0.751 local terms energy: -69.412596 where: bonds (distance) C4'-P energy: -10.934 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -11.716 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -372.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.051062 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -107.828 Base-Backbone interact. energy: -0.854 local terms energy: -113.329620 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.084740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084740 (E_RNA) where: Base-Base interactions energy: -267.324 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.229 local terms energy: -112.531419 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.352 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -358.333029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.333029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.333029 (E_RNA) where: Base-Base interactions energy: -250.708 where: short stacking energy: -98.608 Base-Backbone interact. energy: -0.290 local terms energy: -107.334496 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -328.925153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.925153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.925153 (E_RNA) where: Base-Base interactions energy: -227.864 where: short stacking energy: -98.723 Base-Backbone interact. energy: 1.283 local terms energy: -102.343926 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -323.279661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279661 (E_RNA) where: Base-Base interactions energy: -222.304 where: short stacking energy: -84.299 Base-Backbone interact. energy: -0.440 local terms energy: -100.536077 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -306.917020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.917020 (E_RNA) where: Base-Base interactions energy: -200.256 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.401 local terms energy: -106.260703 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -248.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.056302 (E_RNA) where: Base-Base interactions energy: -156.303 where: short stacking energy: -79.931 Base-Backbone interact. energy: -0.327 local terms energy: -91.426342 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -263.295228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.295228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.295228 (E_RNA) where: Base-Base interactions energy: -174.887 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.125 local terms energy: -88.282962 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.025 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -233.220756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.220756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220756 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.242 local terms energy: -90.751266 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -152.333402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333402 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -40.283 Base-Backbone interact. energy: -0.064 local terms energy: -80.452395 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -5.860 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -361.018586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.018586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.018586 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -95.525 Base-Backbone interact. energy: -2.248 local terms energy: -115.152507 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -351.815529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.815529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.815529 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -94.793 Base-Backbone interact. energy: -0.343 local terms energy: -115.645686 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -331.995889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.995889 (E_RNA) where: Base-Base interactions energy: -227.762 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.266 local terms energy: -103.967818 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -348.540007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.540007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.540007 (E_RNA) where: Base-Base interactions energy: -246.851 where: short stacking energy: -90.859 Base-Backbone interact. energy: -1.781 local terms energy: -99.908557 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -329.919021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.919021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.919021 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.020 local terms energy: -102.352784 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -321.917335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.917335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.917335 (E_RNA) where: Base-Base interactions energy: -211.948 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.958 local terms energy: -109.011648 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -242.603865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.603865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.603865 (E_RNA) where: Base-Base interactions energy: -152.538 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.514 local terms energy: -89.552585 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -282.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239471 (E_RNA) where: Base-Base interactions energy: -172.536 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.011 local terms energy: -109.692163 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -287.696231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.696231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.696231 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -83.262 Base-Backbone interact. energy: -0.343 local terms energy: -90.589379 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -13.514 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -157.771652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.771652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771652 (E_RNA) where: Base-Base interactions energy: -95.263 where: short stacking energy: -54.295 Base-Backbone interact. energy: -0.049 local terms energy: -62.459599 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -372.892734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.892734 (E_RNA) where: Base-Base interactions energy: -255.074 where: short stacking energy: -100.506 Base-Backbone interact. energy: -1.994 local terms energy: -115.824360 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -347.365052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365052 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.109 local terms energy: -115.842005 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -342.080532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.080532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.080532 (E_RNA) where: Base-Base interactions energy: -231.908 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.150 local terms energy: -110.022232 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -23.279 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -357.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.080894 (E_RNA) where: Base-Base interactions energy: -242.931 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.934 local terms energy: -113.216453 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -323.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.958105 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -102.896 Base-Backbone interact. energy: -0.341 local terms energy: -98.955438 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -311.638650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638650 (E_RNA) where: Base-Base interactions energy: -211.566 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.065 local terms energy: -100.007864 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -241.028029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.028029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.028029 (E_RNA) where: Base-Base interactions energy: -155.618 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.202 local terms energy: -85.207739 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -296.817232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.817232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.817232 (E_RNA) where: Base-Base interactions energy: -201.891 where: short stacking energy: -79.473 Base-Backbone interact. energy: -0.521 local terms energy: -94.405394 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -243.202071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.202071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.202071 (E_RNA) where: Base-Base interactions energy: -149.772 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.125 local terms energy: -93.304801 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -106.168677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.168677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.168677 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.345 local terms energy: -70.382158 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -358.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.394447 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.600 local terms energy: -117.420693 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -354.982207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982207 (E_RNA) where: Base-Base interactions energy: -241.877 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.117 local terms energy: -112.988241 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -358.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.431795 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -106.232 Base-Backbone interact. energy: 0.476 local terms energy: -107.295508 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -353.597548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.597548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.597548 (E_RNA) where: Base-Base interactions energy: -241.746 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.738 local terms energy: -111.114507 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -19.550 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -323.701840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.701840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.701840 (E_RNA) where: Base-Base interactions energy: -211.693 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.641 local terms energy: -111.368549 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -324.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.194323 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.637 local terms energy: -94.981005 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -306.059507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.059507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.059507 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -95.938 Base-Backbone interact. energy: 2.010 local terms energy: -92.849229 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -245.304125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.304125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.304125 (E_RNA) where: Base-Base interactions energy: -157.530 where: short stacking energy: -78.719 Base-Backbone interact. energy: 0.231 local terms energy: -88.005003 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -241.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.310212 (E_RNA) where: Base-Base interactions energy: -153.841 where: short stacking energy: -72.458 Base-Backbone interact. energy: 3.015 local terms energy: -90.484351 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -21.042 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -106.922177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.922177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.922177 (E_RNA) where: Base-Base interactions energy: -51.935 where: short stacking energy: -43.845 Base-Backbone interact. energy: -1.354 local terms energy: -53.633980 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -367.272666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272666 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.096 local terms energy: -112.567584 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -363.047543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047543 (E_RNA) where: Base-Base interactions energy: -259.806 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.478 local terms energy: -102.763554 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -348.616167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.616167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616167 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.532 local terms energy: -118.450781 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -349.691766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.691766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.691766 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -94.380 Base-Backbone interact. energy: -0.308 local terms energy: -104.646633 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -320.711034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711034 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.042 local terms energy: -105.190049 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -21.946 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -315.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.868203 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.613 local terms energy: -98.924503 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -14.359 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -296.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.132958 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -87.947 Base-Backbone interact. energy: -1.293 local terms energy: -88.537297 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -265.052202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.052202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.052202 (E_RNA) where: Base-Base interactions energy: -173.658 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.505 local terms energy: -90.889460 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -234.699015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.699015 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -69.159 Base-Backbone interact. energy: -0.334 local terms energy: -91.959181 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -104.968426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968426 (E_RNA) where: Base-Base interactions energy: -32.552 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.242 local terms energy: -72.174936 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -368.366684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.366684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.366684 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.190 local terms energy: -111.591456 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -23.717 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -360.952256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952256 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.637 local terms energy: -109.212905 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -353.438354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438354 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.124 local terms energy: -114.431730 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -342.509628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.509628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.509628 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.056 local terms energy: -116.225482 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -336.094853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.094853 (E_RNA) where: Base-Base interactions energy: -230.220 where: short stacking energy: -100.017 Base-Backbone interact. energy: -0.824 local terms energy: -105.050967 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -306.825615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.825615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825615 (E_RNA) where: Base-Base interactions energy: -208.157 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.664 local terms energy: -98.004718 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -315.419853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419853 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.128 local terms energy: -110.510515 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.723 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: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -291.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.574625 (E_RNA) where: Base-Base interactions energy: -192.336 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.148 local terms energy: -99.090114 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -250.412213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.412213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.412213 (E_RNA) where: Base-Base interactions energy: -156.532 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.081 local terms energy: -93.798805 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -115.951067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.951067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.951067 (E_RNA) where: Base-Base interactions energy: -43.869 where: short stacking energy: -43.869 Base-Backbone interact. energy: -0.143 local terms energy: -71.939708 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -366.221836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.221836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.221836 (E_RNA) where: Base-Base interactions energy: -256.360 where: short stacking energy: -101.699 Base-Backbone interact. energy: -1.833 local terms energy: -108.029281 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -360.663281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.663281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663281 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.267 local terms energy: -105.461287 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -341.729552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.729552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.729552 (E_RNA) where: Base-Base interactions energy: -231.797 where: short stacking energy: -108.899 Base-Backbone interact. energy: 2.628 local terms energy: -112.560501 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -333.562540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562540 (E_RNA) where: Base-Base interactions energy: -236.058 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.536 local terms energy: -96.968240 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -19.620 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: 431 Temperature: 1.100000 Total energy: -331.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.726461 (E_RNA) where: Base-Base interactions energy: -221.145 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.078 local terms energy: -110.502870 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -321.316297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.316297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.316297 (E_RNA) where: Base-Base interactions energy: -219.455 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.227 local terms energy: -101.633775 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -301.326944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.326944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.326944 (E_RNA) where: Base-Base interactions energy: -205.214 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.205 local terms energy: -95.907902 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -253.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.040729 (E_RNA) where: Base-Base interactions energy: -176.518 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.193 local terms energy: -76.329627 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -262.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.812473 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -78.461 Base-Backbone interact. energy: -0.155 local terms energy: -88.378269 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -23.620 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.545240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.545240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.545240 (E_RNA) where: Base-Base interactions energy: -40.553 where: short stacking energy: -39.015 Base-Backbone interact. energy: 2.775 local terms energy: -72.767293 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -374.380248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380248 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.075 local terms energy: -107.612900 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -21.188 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -360.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.356782 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -95.991 Base-Backbone interact. energy: -1.120 local terms energy: -103.733601 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.982 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -342.229616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.229616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.229616 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.246 local terms energy: -106.844440 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -344.463036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463036 (E_RNA) where: Base-Base interactions energy: -233.731 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.279 local terms energy: -110.453414 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -333.936257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936257 (E_RNA) where: Base-Base interactions energy: -226.097 where: short stacking energy: -106.220 Base-Backbone interact. energy: -0.060 local terms energy: -107.779244 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -16.779 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -313.848098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.848098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.848098 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.294 local terms energy: -94.284699 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -303.720544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.720544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.720544 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.752 local terms energy: -101.822189 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -262.434470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.434470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.434470 (E_RNA) where: Base-Base interactions energy: -176.191 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.507 local terms energy: -85.736247 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -246.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.335813 (E_RNA) where: Base-Base interactions energy: -162.801 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.666 local terms energy: -82.869209 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -7.427 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -127.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.408485 (E_RNA) where: Base-Base interactions energy: -54.666 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.379 local terms energy: -72.364142 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -372.575039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575039 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -105.990 Base-Backbone interact. energy: 0.332 local terms energy: -111.471456 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -360.292661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.292661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.292661 (E_RNA) where: Base-Base interactions energy: -250.536 where: short stacking energy: -105.670 Base-Backbone interact. energy: -1.183 local terms energy: -108.574411 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -27.278 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -341.819547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.819547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.819547 (E_RNA) where: Base-Base interactions energy: -234.441 where: short stacking energy: -106.072 Base-Backbone interact. energy: -0.657 local terms energy: -106.720670 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -345.575499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575499 (E_RNA) where: Base-Base interactions energy: -233.811 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.166 local terms energy: -111.598597 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -339.314866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.314866 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.004 local terms energy: -110.351001 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -318.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.029202 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -88.125 Base-Backbone interact. energy: 1.227 local terms energy: -112.629645 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -305.820118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820118 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.201 local terms energy: -92.015639 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -21.316 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -251.106769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.106769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106769 (E_RNA) where: Base-Base interactions energy: -155.525 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.247 local terms energy: -95.334799 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -18.973 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -253.932868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.932868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.932868 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -71.961 Base-Backbone interact. energy: 1.369 local terms energy: -89.899489 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -17.602 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -167.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540838 (E_RNA) where: Base-Base interactions energy: -98.369 where: short stacking energy: -52.640 Base-Backbone interact. energy: -1.562 local terms energy: -67.609848 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -7.055 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -367.420222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.420222 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -102.311 Base-Backbone interact. energy: 0.671 local terms energy: -114.838809 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -368.385302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.385302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385302 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.145 local terms energy: -112.551874 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -350.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.413105 (E_RNA) where: Base-Base interactions energy: -239.856 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.223 local terms energy: -110.334182 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.988 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -321.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.890512 (E_RNA) where: Base-Base interactions energy: -213.204 where: short stacking energy: -84.020 Base-Backbone interact. energy: -2.575 local terms energy: -106.110966 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -334.202265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.202265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.202265 (E_RNA) where: Base-Base interactions energy: -223.480 where: short stacking energy: -95.732 Base-Backbone interact. energy: -0.300 local terms energy: -110.422256 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -318.291247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.291247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.291247 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.949 local terms energy: -91.613441 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -304.145499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.145499 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.163 local terms energy: -96.067560 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -246.235852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.235852 (E_RNA) where: Base-Base interactions energy: -152.915 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.254 local terms energy: -93.066604 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -226.128940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.128940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.128940 (E_RNA) where: Base-Base interactions energy: -138.251 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.308 local terms energy: -87.569438 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -127.995078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.995078 (E_RNA) where: Base-Base interactions energy: -55.980 where: short stacking energy: -27.566 Base-Backbone interact. energy: -0.138 local terms energy: -71.876634 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -367.550412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550412 (E_RNA) where: Base-Base interactions energy: -259.206 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.759 local terms energy: -107.585265 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -25.819 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -369.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.830965 (E_RNA) where: Base-Base interactions energy: -258.922 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.270 local terms energy: -110.638769 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -364.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.944200 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.252 local terms energy: -104.046106 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -330.493114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493114 (E_RNA) where: Base-Base interactions energy: -221.521 where: short stacking energy: -100.048 Base-Backbone interact. energy: 0.154 local terms energy: -109.126825 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -315.023405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.023405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.023405 (E_RNA) where: Base-Base interactions energy: -213.564 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.503 local terms energy: -100.955709 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -19.421 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -314.795152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795152 (E_RNA) where: Base-Base interactions energy: -208.903 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.550 local terms energy: -105.342307 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -309.824285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.824285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.824285 (E_RNA) where: Base-Base interactions energy: -209.089 where: short stacking energy: -82.919 Base-Backbone interact. energy: 1.702 local terms energy: -102.437792 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -245.454244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.454244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.454244 (E_RNA) where: Base-Base interactions energy: -162.358 where: short stacking energy: -66.282 Base-Backbone interact. energy: 0.345 local terms energy: -83.441883 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -10.331 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -229.326042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.326042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.326042 (E_RNA) where: Base-Base interactions energy: -136.880 where: short stacking energy: -62.590 Base-Backbone interact. energy: -1.086 local terms energy: -91.359395 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -101.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.807203 (E_RNA) where: Base-Base interactions energy: -29.212 where: short stacking energy: -29.212 Base-Backbone interact. energy: 0.437 local terms energy: -73.032813 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -366.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959310 (E_RNA) where: Base-Base interactions energy: -251.812 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.221 local terms energy: -114.926539 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -354.904296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.904296 (E_RNA) where: Base-Base interactions energy: -238.864 where: short stacking energy: -102.015 Base-Backbone interact. energy: -1.420 local terms energy: -114.619841 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -349.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.286562 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.141 local terms energy: -111.656412 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -32.763 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -364.347372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.347372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.347372 (E_RNA) where: Base-Base interactions energy: -254.792 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.406 local terms energy: -109.149888 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.052 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: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -332.136332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.136332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.136332 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.358 local terms energy: -113.414388 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -313.128296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.128296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.128296 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -95.744 Base-Backbone interact. energy: 0.652 local terms energy: -101.255328 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -314.811383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.811383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.811383 (E_RNA) where: Base-Base interactions energy: -226.928 where: short stacking energy: -85.164 Base-Backbone interact. energy: -0.416 local terms energy: -87.467577 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -269.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.938712 (E_RNA) where: Base-Base interactions energy: -191.492 where: short stacking energy: -85.384 Base-Backbone interact. energy: 4.273 local terms energy: -82.719624 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -246.746004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.746004 (E_RNA) where: Base-Base interactions energy: -161.727 where: short stacking energy: -68.603 Base-Backbone interact. energy: 0.400 local terms energy: -85.418346 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -123.692131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.692131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.692131 (E_RNA) where: Base-Base interactions energy: -51.404 where: short stacking energy: -42.378 Base-Backbone interact. energy: 0.042 local terms energy: -72.330655 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -12.460 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -371.202632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.202632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202632 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.279 local terms energy: -106.945093 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -357.216568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.216568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.216568 (E_RNA) where: Base-Base interactions energy: -228.073 where: short stacking energy: -106.219 Base-Backbone interact. energy: -1.319 local terms energy: -127.824642 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -351.078898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.078898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.078898 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -101.823 Base-Backbone interact. energy: -1.214 local terms energy: -122.768435 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.144 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -347.776417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.776417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776417 (E_RNA) where: Base-Base interactions energy: -257.944 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.381 local terms energy: -89.451727 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -322.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.238163 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -105.537 Base-Backbone interact. energy: 3.796 local terms energy: -104.451128 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.732 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -319.388755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.388755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.388755 (E_RNA) where: Base-Base interactions energy: -213.257 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.490 local terms energy: -105.641511 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -315.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.503627 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -91.331 Base-Backbone interact. energy: 0.400 local terms energy: -98.757671 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -255.791018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.791018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.791018 (E_RNA) where: Base-Base interactions energy: -154.947 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.073 local terms energy: -100.770738 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -249.421663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.421663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.421663 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -68.870 Base-Backbone interact. energy: 0.495 local terms energy: -90.749388 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -14.338 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: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -105.002770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.002770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002770 (E_RNA) where: Base-Base interactions energy: -25.957 where: short stacking energy: -21.763 Base-Backbone interact. energy: 0.362 local terms energy: -79.407136 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 3.681 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -373.953002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953002 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.344 local terms energy: -116.200150 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -365.132145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.132145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.132145 (E_RNA) where: Base-Base interactions energy: -244.129 where: short stacking energy: -118.157 Base-Backbone interact. energy: -1.258 local terms energy: -119.745179 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -31.639 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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -341.821449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821449 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.949 local terms energy: -110.723907 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -19.192 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -350.436637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.436637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436637 (E_RNA) where: Base-Base interactions energy: -245.297 where: short stacking energy: -103.385 Base-Backbone interact. energy: -3.021 local terms energy: -102.118522 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -337.554321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.554321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554321 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.064 local terms energy: -114.951781 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.237 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -313.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.804821 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.302 local terms energy: -100.386250 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -302.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.648100 (E_RNA) where: Base-Base interactions energy: -205.215 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.141 local terms energy: -97.292333 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -242.728415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.728415 (E_RNA) where: Base-Base interactions energy: -152.256 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.219 local terms energy: -90.253667 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -16.668 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -250.313421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.313421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.313421 (E_RNA) where: Base-Base interactions energy: -167.535 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.723 local terms energy: -82.055290 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -105.837107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837107 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -37.244 Base-Backbone interact. energy: -0.218 local terms energy: -68.274888 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -361.566026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.566026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.566026 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.250 local terms energy: -114.588154 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -28.621 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: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -353.891104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.891104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891104 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -108.548 Base-Backbone interact. energy: -1.951 local terms energy: -118.188006 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.357 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -339.512604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.512604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.512604 (E_RNA) where: Base-Base interactions energy: -229.568 where: short stacking energy: -104.491 Base-Backbone interact. energy: -2.753 local terms energy: -107.192024 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.645 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -333.541301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.541301 (E_RNA) where: Base-Base interactions energy: -226.081 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.086 local terms energy: -107.374936 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -26.767 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -337.488241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.488241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.488241 (E_RNA) where: Base-Base interactions energy: -229.313 where: short stacking energy: -103.090 Base-Backbone interact. energy: 0.188 local terms energy: -108.363145 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -311.166223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.166223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.166223 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -99.129 Base-Backbone interact. energy: -1.321 local terms energy: -88.883591 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -315.561056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.561056 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.195 local terms energy: -102.899208 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.189 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -274.931069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.931069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931069 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.600 local terms energy: -88.755453 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -254.625101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.625101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.625101 (E_RNA) where: Base-Base interactions energy: -165.222 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.339 local terms energy: -89.063672 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -119.297610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.297610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.297610 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -40.535 Base-Backbone interact. energy: 0.359 local terms energy: -77.933212 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -366.549350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.549350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549350 (E_RNA) where: Base-Base interactions energy: -252.341 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.635 local terms energy: -113.573574 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -344.463627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463627 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -100.617 Base-Backbone interact. energy: -0.377 local terms energy: -108.633191 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -348.546481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.546481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.546481 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.638 local terms energy: -111.797748 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -338.785889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.785889 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.546 local terms energy: -101.305568 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -324.570995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.570995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.570995 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.217 local terms energy: -110.737581 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -25.510 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -341.802351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802351 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.765 local terms energy: -95.205083 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -266.994570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.994570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.994570 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.213 local terms energy: -79.755283 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -17.978 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: 440 Temperature: 1.250000 Total energy: -297.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.257185 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -88.085 Base-Backbone interact. energy: 0.015 local terms energy: -89.339979 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -236.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.511531 (E_RNA) where: Base-Base interactions energy: -147.209 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.218 local terms energy: -89.084269 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -165.477557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.477557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.477557 (E_RNA) where: Base-Base interactions energy: -90.346 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.283 local terms energy: -74.847808 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -360.479555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.479555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.479555 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -85.074 Base-Backbone interact. energy: -0.495 local terms energy: -121.540362 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.849 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -354.625773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.625773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.625773 (E_RNA) where: Base-Base interactions energy: -238.061 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.007 local terms energy: -116.557365 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -355.402834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.402834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.402834 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.595 local terms energy: -108.340834 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -342.110791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.110791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110791 (E_RNA) where: Base-Base interactions energy: -231.760 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.793 local terms energy: -109.557888 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.661 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -306.056271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.056271 (E_RNA) where: Base-Base interactions energy: -203.049 where: short stacking energy: -85.395 Base-Backbone interact. energy: -1.109 local terms energy: -101.898066 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -334.209780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.209780 (E_RNA) where: Base-Base interactions energy: -230.281 where: short stacking energy: -93.236 Base-Backbone interact. energy: -1.512 local terms energy: -102.417165 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -255.127256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.127256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.127256 (E_RNA) where: Base-Base interactions energy: -155.571 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.237 local terms energy: -99.319156 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.181 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -258.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.946591 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.197 local terms energy: -98.538933 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -314.549313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.549313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549313 (E_RNA) where: Base-Base interactions energy: -219.791 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.535 local terms energy: -94.223521 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.643 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -159.079908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.079908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.079908 (E_RNA) where: Base-Base interactions energy: -97.329 where: short stacking energy: -39.500 Base-Backbone interact. energy: -0.098 local terms energy: -61.653093 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -363.125851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.125851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.125851 (E_RNA) where: Base-Base interactions energy: -242.045 where: short stacking energy: -107.834 Base-Backbone interact. energy: 0.907 local terms energy: -121.987390 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.299 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: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -361.349076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.349076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349076 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.188 local terms energy: -122.006107 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -354.245626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.245626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245626 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.692 local terms energy: -110.394446 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -335.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.931795 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -92.530 Base-Backbone interact. energy: -0.612 local terms energy: -110.800662 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -345.152035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.152035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.152035 (E_RNA) where: Base-Base interactions energy: -244.261 where: short stacking energy: -90.398 Base-Backbone interact. energy: -1.191 local terms energy: -99.699626 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -321.629594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.629594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.629594 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -85.485 Base-Backbone interact. energy: 0.679 local terms energy: -111.073677 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -258.033904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.033904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.033904 (E_RNA) where: Base-Base interactions energy: -164.748 where: short stacking energy: -84.894 Base-Backbone interact. energy: -1.952 local terms energy: -91.333632 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -259.156911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.156911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.156911 (E_RNA) where: Base-Base interactions energy: -176.540 where: short stacking energy: -78.544 Base-Backbone interact. energy: 1.698 local terms energy: -84.315098 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -294.609105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.609105 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.425 local terms energy: -94.029900 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -228.669581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.669581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.669581 (E_RNA) where: Base-Base interactions energy: -151.175 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.549 local terms energy: -76.945862 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -10.297 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -348.954237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.954237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.954237 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.764 local terms energy: -106.132922 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -363.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.572417 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -102.782 Base-Backbone interact. energy: -0.265 local terms energy: -106.282318 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -346.952407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.952407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.952407 (E_RNA) where: Base-Base interactions energy: -236.485 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.145 local terms energy: -110.322299 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -26.893 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: 443 Temperature: 1.050000 Total energy: -361.346139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.346139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.346139 (E_RNA) where: Base-Base interactions energy: -250.957 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.257 local terms energy: -110.132179 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -26.445 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -326.968785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968785 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.854 local terms energy: -107.490357 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -11.647 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -324.656113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.656113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.656113 (E_RNA) where: Base-Base interactions energy: -215.300 where: short stacking energy: -100.861 Base-Backbone interact. energy: -0.105 local terms energy: -109.250502 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -13.567 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -265.945270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.945270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.945270 (E_RNA) where: Base-Base interactions energy: -175.910 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.810 local terms energy: -89.225258 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -14.919 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -311.639815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639815 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.237 local terms energy: -95.671840 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -251.134277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.134277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.134277 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -76.628 Base-Backbone interact. energy: -0.781 local terms energy: -81.564514 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -251.822804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.822804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.822804 (E_RNA) where: Base-Base interactions energy: -164.793 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.779 local terms energy: -86.251323 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -19.052 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -360.735789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.735789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735789 (E_RNA) where: Base-Base interactions energy: -254.914 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.345 local terms energy: -105.477656 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.521 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -343.637535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.637535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637535 (E_RNA) where: Base-Base interactions energy: -231.751 where: short stacking energy: -102.553 Base-Backbone interact. energy: -1.010 local terms energy: -110.876728 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -365.004949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004949 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.332 local terms energy: -110.123368 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -342.559832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.559832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.559832 (E_RNA) where: Base-Base interactions energy: -240.324 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.343 local terms energy: -101.892477 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -320.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.811519 (E_RNA) where: Base-Base interactions energy: -219.723 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.718 local terms energy: -100.371282 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -17.263 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -321.890054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.890054 (E_RNA) where: Base-Base interactions energy: -225.023 where: short stacking energy: -98.722 Base-Backbone interact. energy: -0.047 local terms energy: -96.820198 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -12.371 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -307.615226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.615226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615226 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.720 local terms energy: -100.175518 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.109 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -304.929445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.929445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.929445 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.197 local terms energy: -88.993078 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -256.007685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.007685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.007685 (E_RNA) where: Base-Base interactions energy: -152.077 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.060 local terms energy: -103.870167 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -246.516800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.516800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.516800 (E_RNA) where: Base-Base interactions energy: -162.337 where: short stacking energy: -65.393 Base-Backbone interact. energy: 0.928 local terms energy: -85.107450 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -373.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013263 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.276 local terms energy: -121.201589 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -30.031 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -374.094492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.094492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.094492 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.698 local terms energy: -109.860323 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -331.460989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.460989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460989 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.215 local terms energy: -109.775286 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.619 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -330.829437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.829437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.829437 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.591 local terms energy: -107.116601 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.407 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -343.332672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.332672 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.181 local terms energy: -104.051862 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -319.239438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.239438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.239438 (E_RNA) where: Base-Base interactions energy: -219.429 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.122 local terms energy: -99.688503 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -315.195368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195368 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.010 local terms energy: -107.204245 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -301.524709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.524709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.524709 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.219 local terms energy: -91.531890 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -239.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450297 (E_RNA) where: Base-Base interactions energy: -144.772 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.275 local terms energy: -94.402576 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -17.127 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -200.527050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.527050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.527050 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -59.056 Base-Backbone interact. energy: -0.253 local terms energy: -75.373419 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -377.537628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.537628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.537628 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.379 local terms energy: -105.475784 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -18.677 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -370.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899714 (E_RNA) where: Base-Base interactions energy: -257.849 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.336 local terms energy: -112.714596 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -21.754 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: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -340.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.430095 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.113 local terms energy: -115.067904 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -335.815359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.815359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.815359 (E_RNA) where: Base-Base interactions energy: -221.764 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.918 local terms energy: -113.133315 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -322.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382529 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.089 local terms energy: -99.836121 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -330.653823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.653823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653823 (E_RNA) where: Base-Base interactions energy: -231.334 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.788 local terms energy: -98.532186 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -306.921331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.921331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.921331 (E_RNA) where: Base-Base interactions energy: -214.727 where: short stacking energy: -84.391 Base-Backbone interact. energy: 0.536 local terms energy: -92.730276 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -302.917267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.917267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.917267 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -86.414 Base-Backbone interact. energy: -0.735 local terms energy: -93.018248 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -248.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.230462 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.125 local terms energy: -87.747445 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -162.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.082439 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -39.029 Base-Backbone interact. energy: -1.053 local terms energy: -71.534103 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -380.039869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039869 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.858 local terms energy: -117.630765 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -343.268966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.268966 (E_RNA) where: Base-Base interactions energy: -229.911 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.354 local terms energy: -113.004033 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -373.306128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.306128 (E_RNA) where: Base-Base interactions energy: -263.889 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.845 local terms energy: -108.572388 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -328.197781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.197781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197781 (E_RNA) where: Base-Base interactions energy: -214.499 where: short stacking energy: -93.649 Base-Backbone interact. energy: -1.129 local terms energy: -112.569803 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.556 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -319.283825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283825 (E_RNA) where: Base-Base interactions energy: -219.950 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.028 local terms energy: -99.306372 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.669 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -325.959739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.959739 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -104.834 Base-Backbone interact. energy: 0.770 local terms energy: -107.595587 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.154 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -313.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.157653 (E_RNA) where: Base-Base interactions energy: -210.704 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.410 local terms energy: -102.042915 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -301.587313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.587313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.587313 (E_RNA) where: Base-Base interactions energy: -208.582 where: short stacking energy: -87.603 Base-Backbone interact. energy: 1.701 local terms energy: -94.705667 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -226.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953704 (E_RNA) where: Base-Base interactions energy: -141.726 where: short stacking energy: -69.020 Base-Backbone interact. energy: 0.349 local terms energy: -85.576106 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -150.121322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.121322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.121322 (E_RNA) where: Base-Base interactions energy: -88.860 where: short stacking energy: -52.931 Base-Backbone interact. energy: 0.236 local terms energy: -61.498130 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -375.445398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.445398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445398 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -96.161 Base-Backbone interact. energy: -2.929 local terms energy: -111.558733 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -18.056 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -343.681282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.681282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.681282 (E_RNA) where: Base-Base interactions energy: -231.880 where: short stacking energy: -105.575 Base-Backbone interact. energy: 0.655 local terms energy: -112.455559 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -349.693037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693037 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.916 local terms energy: -124.532269 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.594 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -353.195463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.195463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.195463 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.208 local terms energy: -107.493915 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -331.455203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.455203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.455203 (E_RNA) where: Base-Base interactions energy: -226.929 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.150 local terms energy: -104.376006 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -311.089914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089914 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -98.441 Base-Backbone interact. energy: 1.324 local terms energy: -102.667352 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.925 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -293.475790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.475790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.475790 (E_RNA) where: Base-Base interactions energy: -199.595 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.186 local terms energy: -93.695150 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -319.834294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.834294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.834294 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.202 local terms energy: -98.004375 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -16.759 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -221.201058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.201058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.201058 (E_RNA) where: Base-Base interactions energy: -147.170 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.540 local terms energy: -73.490229 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -12.727 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -143.698921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.698921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.698921 (E_RNA) where: Base-Base interactions energy: -83.560 where: short stacking energy: -40.730 Base-Backbone interact. energy: -0.207 local terms energy: -59.931109 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -373.191889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.191889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.191889 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.677 local terms energy: -111.826569 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -362.126563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.126563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.126563 (E_RNA) where: Base-Base interactions energy: -248.486 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.312 local terms energy: -113.329112 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -327.086289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.086289 (E_RNA) where: Base-Base interactions energy: -219.601 where: short stacking energy: -90.511 Base-Backbone interact. energy: -1.273 local terms energy: -106.212151 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.994 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -361.172862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.172862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.172862 (E_RNA) where: Base-Base interactions energy: -249.069 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.298 local terms energy: -111.806361 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -326.030180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.030180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.030180 (E_RNA) where: Base-Base interactions energy: -207.738 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.802 local terms energy: -117.490540 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -315.509656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.509656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509656 (E_RNA) where: Base-Base interactions energy: -221.052 where: short stacking energy: -89.943 Base-Backbone interact. energy: -0.463 local terms energy: -93.995047 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -266.606654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.606654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.606654 (E_RNA) where: Base-Base interactions energy: -178.365 where: short stacking energy: -68.541 Base-Backbone interact. energy: 0.967 local terms energy: -89.209243 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -312.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837908 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.956 local terms energy: -102.435477 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -218.303914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.303914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.303914 (E_RNA) where: Base-Base interactions energy: -135.720 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.792 local terms energy: -81.792128 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -141.803579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.803579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.803579 (E_RNA) where: Base-Base interactions energy: -77.322 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.403 local terms energy: -64.078036 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -380.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181865 (E_RNA) where: Base-Base interactions energy: -265.640 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.318 local terms energy: -114.224048 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.251 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -349.205041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.205041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205041 (E_RNA) where: Base-Base interactions energy: -221.610 where: short stacking energy: -95.204 Base-Backbone interact. energy: -2.286 local terms energy: -125.308509 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.253192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253192 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.127 local terms energy: -118.757300 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -328.620294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.620294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620294 (E_RNA) where: Base-Base interactions energy: -217.236 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.554 local terms energy: -110.830000 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -324.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.385791 (E_RNA) where: Base-Base interactions energy: -219.844 where: short stacking energy: -94.393 Base-Backbone interact. energy: -1.495 local terms energy: -103.046366 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.640 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -312.283580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.283580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.283580 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -87.871 Base-Backbone interact. energy: 0.457 local terms energy: -102.267380 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -277.114710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.114710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.114710 (E_RNA) where: Base-Base interactions energy: -189.167 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.294 local terms energy: -87.653890 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -16.819 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -300.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979649 (E_RNA) where: Base-Base interactions energy: -211.415 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.155 local terms energy: -89.409206 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -217.969446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.969446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.969446 (E_RNA) where: Base-Base interactions energy: -147.737 where: short stacking energy: -61.389 Base-Backbone interact. energy: 1.334 local terms energy: -71.566291 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -108.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938214 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.240 local terms energy: -59.178610 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -377.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.444425 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.656 local terms energy: -117.566812 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -365.961148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.961148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.961148 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.338 local terms energy: -108.965511 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -347.719618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.719618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.719618 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.018 local terms energy: -115.867660 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.458 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -337.349367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349367 (E_RNA) where: Base-Base interactions energy: -225.063 where: short stacking energy: -94.925 Base-Backbone interact. energy: -1.046 local terms energy: -111.240531 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -325.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.827550 (E_RNA) where: Base-Base interactions energy: -218.323 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.211 local terms energy: -107.292972 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -316.644078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644078 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -93.502 Base-Backbone interact. energy: -0.314 local terms energy: -109.485433 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -296.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.477939 (E_RNA) where: Base-Base interactions energy: -200.607 where: short stacking energy: -79.790 Base-Backbone interact. energy: 0.432 local terms energy: -96.302801 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -302.228290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.228290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.228290 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -88.174 Base-Backbone interact. energy: -1.092 local terms energy: -89.021999 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -13.194 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -240.805113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.805113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.805113 (E_RNA) where: Base-Base interactions energy: -151.531 where: short stacking energy: -79.586 Base-Backbone interact. energy: -0.264 local terms energy: -89.009894 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -126.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.590264 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.160 local terms energy: -70.416517 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -386.130772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130772 (E_RNA) where: Base-Base interactions energy: -266.757 where: short stacking energy: -100.339 Base-Backbone interact. energy: -1.151 local terms energy: -118.222372 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -378.417849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.417849 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.180 local terms energy: -119.102128 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -339.575377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.575377 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.263 local terms energy: -107.990914 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -349.339728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.339728 (E_RNA) where: Base-Base interactions energy: -237.045 where: short stacking energy: -111.185 Base-Backbone interact. energy: 0.135 local terms energy: -112.429700 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.848 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -316.819493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819493 (E_RNA) where: Base-Base interactions energy: -216.188 where: short stacking energy: -93.067 Base-Backbone interact. energy: -0.962 local terms energy: -99.669150 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -309.072722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.072722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.072722 (E_RNA) where: Base-Base interactions energy: -204.535 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.466 local terms energy: -104.072294 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -333.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.335212 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.804 local terms energy: -96.483737 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -290.391900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.391900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.391900 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.648 local terms energy: -95.485782 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -246.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.374332 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -77.210 Base-Backbone interact. energy: 1.722 local terms energy: -93.868315 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -19.175 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -117.697359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.697359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.697359 (E_RNA) where: Base-Base interactions energy: -43.339 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.233 local terms energy: -74.125354 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -2.346 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -370.630383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.630383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.630383 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.238 local terms energy: -107.740137 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -17.730 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -366.381292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.381292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.381292 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.739 local terms energy: -115.024612 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -348.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.528529 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.014 local terms energy: -108.361397 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -329.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570101 (E_RNA) where: Base-Base interactions energy: -226.883 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.349 local terms energy: -102.337675 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.117 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -319.016569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.016569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.016569 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -97.908 Base-Backbone interact. energy: 1.586 local terms energy: -98.735645 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -331.968413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.968413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.968413 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.424 local terms energy: -102.463088 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.271 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -307.810812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.810812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.810812 (E_RNA) where: Base-Base interactions energy: -207.154 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.646 local terms energy: -100.010272 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.593 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -311.299224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.299224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.299224 (E_RNA) where: Base-Base interactions energy: -215.314 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.993 local terms energy: -94.992457 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -238.020729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.020729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.020729 (E_RNA) where: Base-Base interactions energy: -149.770 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.271 local terms energy: -87.978862 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -110.759153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.759153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.759153 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.074 local terms energy: -72.950237 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -379.989211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.989211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.989211 (E_RNA) where: Base-Base interactions energy: -264.126 where: short stacking energy: -104.907 Base-Backbone interact. energy: -0.734 local terms energy: -115.128601 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -362.327118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.327118 (E_RNA) where: Base-Base interactions energy: -248.512 where: short stacking energy: -95.469 Base-Backbone interact. energy: -1.265 local terms energy: -112.549924 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -342.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.700241 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.883 local terms energy: -107.616493 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -336.223001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.223001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.223001 (E_RNA) where: Base-Base interactions energy: -231.283 where: short stacking energy: -88.871 Base-Backbone interact. energy: -0.374 local terms energy: -104.566553 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -363.941629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.941629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941629 (E_RNA) where: Base-Base interactions energy: -257.061 where: short stacking energy: -91.747 Base-Backbone interact. energy: -0.305 local terms energy: -106.575649 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -318.520014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.520014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520014 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.601 local terms energy: -104.541354 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -12.921 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -310.924094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.924094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.924094 (E_RNA) where: Base-Base interactions energy: -212.484 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.058 local terms energy: -98.381294 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -18.688 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -286.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332670 (E_RNA) where: Base-Base interactions energy: -192.421 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.860 local terms energy: -93.051841 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -238.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253422 (E_RNA) where: Base-Base interactions energy: -156.147 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.914 local terms energy: -81.192060 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -14.777 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -117.319324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.319324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.319324 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.687 local terms energy: -65.336808 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -371.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.027651 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -104.591 Base-Backbone interact. energy: -1.669 local terms energy: -108.911792 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -341.972580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.972580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972580 (E_RNA) where: Base-Base interactions energy: -234.024 where: short stacking energy: -108.744 Base-Backbone interact. energy: -1.310 local terms energy: -106.637948 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -364.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.246994 (E_RNA) where: Base-Base interactions energy: -249.612 where: short stacking energy: -102.878 Base-Backbone interact. energy: 0.089 local terms energy: -114.723124 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -364.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.929070 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -99.177 Base-Backbone interact. energy: -1.034 local terms energy: -107.219204 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -9.443 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -313.404860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.404860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.404860 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.263 local terms energy: -96.489127 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -10.188 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -315.150052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.150052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.150052 (E_RNA) where: Base-Base interactions energy: -207.238 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.270 local terms energy: -107.641376 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.231 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: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -302.448912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.448912 (E_RNA) where: Base-Base interactions energy: -219.316 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.327 local terms energy: -82.806141 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -286.292560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.292560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292560 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.020 local terms energy: -89.671261 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -236.187234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187234 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.359 local terms energy: -84.300929 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -113.746460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.746460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.746460 (E_RNA) where: Base-Base interactions energy: -43.521 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.433 local terms energy: -69.792103 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -377.789846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.789846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789846 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.252 local terms energy: -107.978973 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -355.647263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647263 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.292 local terms energy: -113.967631 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -363.588564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.588564 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.316 local terms energy: -107.820050 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -339.893921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.893921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.893921 (E_RNA) where: Base-Base interactions energy: -238.781 where: short stacking energy: -92.849 Base-Backbone interact. energy: 0.071 local terms energy: -101.183659 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -319.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377882 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.330 local terms energy: -106.215646 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -330.638507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.638507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.638507 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.396 local terms energy: -112.169700 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -313.752485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.752485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.752485 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.469 local terms energy: -99.936455 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -24.624 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -288.642870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.642870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.642870 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -81.376 Base-Backbone interact. energy: -1.320 local terms energy: -91.588768 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -15.096 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -110.759998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.759998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.759998 (E_RNA) where: Base-Base interactions energy: -50.828 where: short stacking energy: -35.721 Base-Backbone interact. energy: 0.761 local terms energy: -60.693261 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -239.170913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.170913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.170913 (E_RNA) where: Base-Base interactions energy: -151.260 where: short stacking energy: -68.868 Base-Backbone interact. energy: -0.393 local terms energy: -87.517925 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -369.036728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036728 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -95.495 Base-Backbone interact. energy: -0.595 local terms energy: -115.548594 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -378.168221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.168221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.168221 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.822 local terms energy: -107.860499 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.842 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -337.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.129604 (E_RNA) where: Base-Base interactions energy: -225.004 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.844 local terms energy: -111.282324 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -333.560543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.560543 (E_RNA) where: Base-Base interactions energy: -223.315 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.202 local terms energy: -110.043588 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -332.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.947867 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.069 local terms energy: -103.321245 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.531 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -310.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450146 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.020 local terms energy: -99.957240 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -318.987015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987015 (E_RNA) where: Base-Base interactions energy: -218.666 where: short stacking energy: -96.626 Base-Backbone interact. energy: 0.197 local terms energy: -100.518121 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -292.438446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.438446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.438446 (E_RNA) where: Base-Base interactions energy: -211.584 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.515 local terms energy: -80.340008 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -16.649 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -114.917870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917870 (E_RNA) where: Base-Base interactions energy: -42.042 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.396 local terms energy: -72.479951 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -0.495 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -231.419631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.419631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.419631 (E_RNA) where: Base-Base interactions energy: -154.189 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.356 local terms energy: -76.874635 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -374.278221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.278221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.278221 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.507 local terms energy: -109.706396 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -373.040583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040583 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -98.999 Base-Backbone interact. energy: -0.350 local terms energy: -110.183946 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -353.279667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279667 (E_RNA) where: Base-Base interactions energy: -241.973 where: short stacking energy: -114.578 Base-Backbone interact. energy: 0.530 local terms energy: -111.835762 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -340.429122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429122 (E_RNA) where: Base-Base interactions energy: -232.098 where: short stacking energy: -102.853 Base-Backbone interact. energy: -0.148 local terms energy: -108.182985 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -359.370366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.370366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.370366 (E_RNA) where: Base-Base interactions energy: -251.090 where: short stacking energy: -90.810 Base-Backbone interact. energy: -1.141 local terms energy: -107.139505 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.464 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -300.188325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188325 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -85.262 Base-Backbone interact. energy: -0.123 local terms energy: -103.650173 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.856 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -313.014916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.014916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.014916 (E_RNA) where: Base-Base interactions energy: -211.935 where: short stacking energy: -90.874 Base-Backbone interact. energy: -1.427 local terms energy: -99.652905 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.933 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -287.190412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.190412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.190412 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -80.532 Base-Backbone interact. energy: -0.239 local terms energy: -94.986001 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -252.446525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446525 (E_RNA) where: Base-Base interactions energy: -159.544 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.786 local terms energy: -92.116555 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -106.412673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.412673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.412673 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.564 local terms energy: -64.017086 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -4.505 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -369.060771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.060771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.060771 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.649 local terms energy: -103.023453 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -352.827056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827056 (E_RNA) where: Base-Base interactions energy: -239.579 where: short stacking energy: -110.431 Base-Backbone interact. energy: 0.367 local terms energy: -113.614524 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -364.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972400 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.372 local terms energy: -107.321181 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -350.433975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.433975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433975 (E_RNA) where: Base-Base interactions energy: -237.439 where: short stacking energy: -87.510 Base-Backbone interact. energy: 0.172 local terms energy: -113.167371 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.264 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -333.345711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.345711 (E_RNA) where: Base-Base interactions energy: -226.034 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.032 local terms energy: -107.279331 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.547 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -316.778168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.778168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.778168 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.316 local terms energy: -89.938108 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.110 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -314.968600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.968600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968600 (E_RNA) where: Base-Base interactions energy: -213.894 where: short stacking energy: -97.390 Base-Backbone interact. energy: -0.655 local terms energy: -100.419969 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.268 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -241.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.818480 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.289 local terms energy: -86.631974 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -13.755 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -288.476479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.476479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476479 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.481 local terms energy: -86.120141 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -14.885 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -109.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.181923 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.146 local terms energy: -62.693670 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -375.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250502 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.369 local terms energy: -107.037718 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -358.107848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.107848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107848 (E_RNA) where: Base-Base interactions energy: -239.896 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.087 local terms energy: -118.125534 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.775 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -359.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.281025 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.542 local terms energy: -100.352380 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -355.483814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483814 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -89.316 Base-Backbone interact. energy: 1.751 local terms energy: -106.650416 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.260 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -327.957711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.957711 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -95.974 Base-Backbone interact. energy: 1.217 local terms energy: -113.563151 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -321.757140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.757140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.757140 (E_RNA) where: Base-Base interactions energy: -227.524 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.148 local terms energy: -94.084997 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -291.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.066082 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.233 local terms energy: -96.195929 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -18.310 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -249.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.245792 (E_RNA) where: Base-Base interactions energy: -160.691 where: short stacking energy: -67.161 Base-Backbone interact. energy: -1.264 local terms energy: -87.290916 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -7.457 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -308.003300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.003300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.003300 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.009 local terms energy: -103.424377 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -99.614641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614641 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -30.997 Base-Backbone interact. energy: -0.295 local terms energy: -68.322397 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -381.042944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.042944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.042944 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -104.927 Base-Backbone interact. energy: -1.136 local terms energy: -112.410811 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -374.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.946503 (E_RNA) where: Base-Base interactions energy: -259.255 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.699 local terms energy: -114.992267 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -337.487171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.487171 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -101.361 Base-Backbone interact. energy: -1.118 local terms energy: -98.004547 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -351.920347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.920347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.920347 (E_RNA) where: Base-Base interactions energy: -249.229 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.759 local terms energy: -101.932688 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -322.115016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.115016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.115016 (E_RNA) where: Base-Base interactions energy: -219.535 where: short stacking energy: -98.634 Base-Backbone interact. energy: -1.195 local terms energy: -101.385065 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.594 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -313.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.003623 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -98.613 Base-Backbone interact. energy: 0.494 local terms energy: -92.252047 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -23.218 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -329.789007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.789007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.789007 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.370 local terms energy: -101.711044 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.558 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: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -309.144375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.144375 (E_RNA) where: Base-Base interactions energy: -210.590 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.701 local terms energy: -97.853580 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -20.336 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -246.076651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.076651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.076651 (E_RNA) where: Base-Base interactions energy: -161.319 where: short stacking energy: -62.142 Base-Backbone interact. energy: 1.458 local terms energy: -86.216100 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -107.047227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.047227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.047227 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -26.689 Base-Backbone interact. energy: 2.175 local terms energy: -71.636597 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -382.768136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.768136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768136 (E_RNA) where: Base-Base interactions energy: -274.373 where: short stacking energy: -99.306 Base-Backbone interact. energy: 0.544 local terms energy: -108.938704 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.199 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -360.916503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.916503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916503 (E_RNA) where: Base-Base interactions energy: -250.363 where: short stacking energy: -97.033 Base-Backbone interact. energy: 0.776 local terms energy: -111.329159 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -369.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017407 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.626 local terms energy: -119.903028 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -332.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.778311 (E_RNA) where: Base-Base interactions energy: -226.114 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.024 local terms energy: -106.640399 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -12.941 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -316.590796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.590796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.590796 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.267 local terms energy: -102.436643 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -17.061 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -298.924859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.924859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.924859 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.706 local terms energy: -103.292086 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -312.533163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.533163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.533163 (E_RNA) where: Base-Base interactions energy: -208.315 where: short stacking energy: -79.233 Base-Backbone interact. energy: -0.727 local terms energy: -103.490723 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -16.530 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -306.170202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.170202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.170202 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.272 local terms energy: -100.483317 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -223.301768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.301768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.301768 (E_RNA) where: Base-Base interactions energy: -126.553 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.172 local terms energy: -96.576276 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -131.954665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.954665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.954665 (E_RNA) where: Base-Base interactions energy: -44.423 where: short stacking energy: -34.591 Base-Backbone interact. energy: 0.000 local terms energy: -87.531954 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -377.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.800977 (E_RNA) where: Base-Base interactions energy: -267.555 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.870 local terms energy: -109.375543 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.906 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -367.709536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.709536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.709536 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -97.087 Base-Backbone interact. energy: -1.049 local terms energy: -106.822534 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.874 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: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -365.150794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.150794 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.327 local terms energy: -113.233516 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -316.004257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.004257 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.124 local terms energy: -93.590776 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -320.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.759213 (E_RNA) where: Base-Base interactions energy: -213.653 where: short stacking energy: -94.253 Base-Backbone interact. energy: -0.964 local terms energy: -106.142887 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -318.239917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.239917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.239917 (E_RNA) where: Base-Base interactions energy: -210.413 where: short stacking energy: -91.798 Base-Backbone interact. energy: 0.210 local terms energy: -108.037540 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -281.249687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.249687 (E_RNA) where: Base-Base interactions energy: -181.856 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.198 local terms energy: -99.196470 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -19.629 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -307.472471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.472471 (E_RNA) where: Base-Base interactions energy: -217.411 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.341 local terms energy: -89.719980 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -19.535 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -191.744690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.744690 (E_RNA) where: Base-Base interactions energy: -101.152 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.349 local terms energy: -90.243521 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -12.873 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -104.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.007024 (E_RNA) where: Base-Base interactions energy: -55.870 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.340 local terms energy: -47.796975 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -0.639 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -374.282555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282555 (E_RNA) where: Base-Base interactions energy: -271.256 where: short stacking energy: -98.566 Base-Backbone interact. energy: 1.342 local terms energy: -104.369118 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -367.694869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.694869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694869 (E_RNA) where: Base-Base interactions energy: -248.703 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.667 local terms energy: -118.324828 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -356.662485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.662485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.662485 (E_RNA) where: Base-Base interactions energy: -248.323 where: short stacking energy: -90.178 Base-Backbone interact. energy: -1.104 local terms energy: -107.235780 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -336.679328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.679328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.679328 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -106.213 Base-Backbone interact. energy: 0.086 local terms energy: -104.793969 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -337.552670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.552670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.552670 (E_RNA) where: Base-Base interactions energy: -228.654 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.242 local terms energy: -108.656185 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.141 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -327.004239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.004239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.004239 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -95.619 Base-Backbone interact. energy: -0.204 local terms energy: -100.673215 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -294.003867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.003867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.003867 (E_RNA) where: Base-Base interactions energy: -196.230 where: short stacking energy: -83.405 Base-Backbone interact. energy: -0.057 local terms energy: -97.716400 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -25.005 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -307.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.916429 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.350 local terms energy: -96.112479 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -197.652848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.652848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652848 (E_RNA) where: Base-Base interactions energy: -117.881 where: short stacking energy: -58.747 Base-Backbone interact. energy: -0.224 local terms energy: -79.547483 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -13.192 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -118.340837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340837 (E_RNA) where: Base-Base interactions energy: -58.770 where: short stacking energy: -42.172 Base-Backbone interact. energy: -0.595 local terms energy: -58.975108 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -375.272334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.272334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.272334 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.301 local terms energy: -107.902632 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.616 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -377.147529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.147529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.147529 (E_RNA) where: Base-Base interactions energy: -253.860 where: short stacking energy: -99.548 Base-Backbone interact. energy: -1.622 local terms energy: -121.665649 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -362.551400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551400 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.522 local terms energy: -104.776577 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -20.408 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -337.790618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.790618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.790618 (E_RNA) where: Base-Base interactions energy: -232.017 where: short stacking energy: -109.386 Base-Backbone interact. energy: -1.620 local terms energy: -104.153518 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.618 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -353.449860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.449860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.449860 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.693 local terms energy: -108.767719 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -308.829217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.829217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.829217 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.017 local terms energy: -105.415051 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -24.329 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -321.609238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.609238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.609238 (E_RNA) where: Base-Base interactions energy: -214.078 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.190 local terms energy: -107.340444 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -298.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.455920 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -88.026 Base-Backbone interact. energy: 3.662 local terms energy: -98.745381 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -203.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.003349 (E_RNA) where: Base-Base interactions energy: -107.457 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.614 local terms energy: -94.931557 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.720 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -126.765869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.765869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.765869 (E_RNA) where: Base-Base interactions energy: -53.412 where: short stacking energy: -40.241 Base-Backbone interact. energy: 1.778 local terms energy: -75.131999 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -374.650754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.650754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.650754 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.977 local terms energy: -111.196674 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -26.047 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -375.150095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.150095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.150095 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -96.758 Base-Backbone interact. energy: 0.535 local terms energy: -115.259955 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -344.026519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.026519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.026519 (E_RNA) where: Base-Base interactions energy: -233.867 where: short stacking energy: -106.935 Base-Backbone interact. energy: 0.260 local terms energy: -110.419496 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -347.848546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.848546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.848546 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.748 local terms energy: -105.379653 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -344.439305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439305 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -112.761 Base-Backbone interact. energy: 0.130 local terms energy: -103.469065 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -306.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789238 (E_RNA) where: Base-Base interactions energy: -214.852 where: short stacking energy: -94.604 Base-Backbone interact. energy: -0.245 local terms energy: -91.691665 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -311.784950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.784950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784950 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.304 local terms energy: -97.526105 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -303.348306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.348306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.348306 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.851 local terms energy: -96.439802 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -193.490443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.490443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.490443 (E_RNA) where: Base-Base interactions energy: -118.282 where: short stacking energy: -62.756 Base-Backbone interact. energy: 0.039 local terms energy: -75.246968 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -111.043493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.043493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.043493 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.133 local terms energy: -71.110857 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -377.646592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.646592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.646592 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.697 local terms energy: -111.655341 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -375.215018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.215018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.215018 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.563 local terms energy: -113.579152 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -339.771257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.771257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.771257 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -100.556 Base-Backbone interact. energy: 0.090 local terms energy: -113.947232 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -333.458467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.458467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.458467 (E_RNA) where: Base-Base interactions energy: -227.064 where: short stacking energy: -106.317 Base-Backbone interact. energy: 0.521 local terms energy: -106.914516 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -25.849 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -342.891776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.891776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.891776 (E_RNA) where: Base-Base interactions energy: -242.213 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.352 local terms energy: -100.327417 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -23.263 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -319.903979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.903979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903979 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.162 local terms energy: -105.273275 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -299.860246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860246 (E_RNA) where: Base-Base interactions energy: -192.410 where: short stacking energy: -81.670 Base-Backbone interact. energy: -0.255 local terms energy: -107.194981 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.763 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -225.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565818 (E_RNA) where: Base-Base interactions energy: -146.041 where: short stacking energy: -68.150 Base-Backbone interact. energy: 1.362 local terms energy: -80.887163 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -12.151 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -291.020826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.020826 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.279 local terms energy: -100.125757 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -126.263591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.263591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.263591 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.646 local terms energy: -62.027292 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -382.515496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515496 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.215 local terms energy: -113.450048 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -366.456087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456087 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -98.449 Base-Backbone interact. energy: -1.024 local terms energy: -116.890214 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -351.460978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.460978 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -109.379 Base-Backbone interact. energy: 0.361 local terms energy: -119.779016 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -337.929997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.929997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929997 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.111 local terms energy: -111.136908 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -320.051163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.051163 (E_RNA) where: Base-Base interactions energy: -224.363 where: short stacking energy: -93.781 Base-Backbone interact. energy: -0.177 local terms energy: -95.511067 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -342.477034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.477034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.477034 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -99.533 Base-Backbone interact. energy: 0.455 local terms energy: -96.321117 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -304.940948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.940948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.940948 (E_RNA) where: Base-Base interactions energy: -196.349 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.130 local terms energy: -108.462016 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -259.181872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.181872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.181872 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -77.635 Base-Backbone interact. energy: 0.039 local terms energy: -94.419193 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.056 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -299.941515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.941515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.941515 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.397 local terms energy: -91.187283 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.055 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -205.821025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.821025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821025 (E_RNA) where: Base-Base interactions energy: -136.560 where: short stacking energy: -64.570 Base-Backbone interact. energy: -0.066 local terms energy: -69.194796 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -9.390 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -377.429500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.429500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.429500 (E_RNA) where: Base-Base interactions energy: -266.217 where: short stacking energy: -107.069 Base-Backbone interact. energy: 0.032 local terms energy: -111.244516 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -349.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462448 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.613 local terms energy: -120.746327 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.651 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -366.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.990836 (E_RNA) where: Base-Base interactions energy: -255.226 where: short stacking energy: -103.062 Base-Backbone interact. energy: -1.062 local terms energy: -110.702919 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.085 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -327.644583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.644583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.644583 (E_RNA) where: Base-Base interactions energy: -221.372 where: short stacking energy: -96.560 Base-Backbone interact. energy: 0.694 local terms energy: -106.966530 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -322.497955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497955 (E_RNA) where: Base-Base interactions energy: -216.373 where: short stacking energy: -85.693 Base-Backbone interact. energy: 0.015 local terms energy: -106.139473 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -331.136553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136553 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.090 local terms energy: -102.495413 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -313.734554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734554 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.105 local terms energy: -103.507096 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -301.461570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.461570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.461570 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.085 local terms energy: -95.441148 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -242.586620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.586620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.586620 (E_RNA) where: Base-Base interactions energy: -153.827 where: short stacking energy: -60.201 Base-Backbone interact. energy: -0.241 local terms energy: -88.519463 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -14.357 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -228.879994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.879994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.879994 (E_RNA) where: Base-Base interactions energy: -145.114 where: short stacking energy: -64.536 Base-Backbone interact. energy: -0.855 local terms energy: -82.911547 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -364.613663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.613663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.613663 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -116.123 Base-Backbone interact. energy: -2.768 local terms energy: -117.115185 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.086 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -369.607243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.607243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.607243 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.952 local terms energy: -110.992524 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -360.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.700343 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -98.951 Base-Backbone interact. energy: -2.029 local terms energy: -115.339753 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.149 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -331.624257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.624257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.624257 (E_RNA) where: Base-Base interactions energy: -223.276 where: short stacking energy: -103.822 Base-Backbone interact. energy: 0.887 local terms energy: -109.235298 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -334.604388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604388 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.573 local terms energy: -99.961815 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -21.476 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -310.963449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963449 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -96.075 Base-Backbone interact. energy: -0.915 local terms energy: -92.488041 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -16.419 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: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -314.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.005606 (E_RNA) where: Base-Base interactions energy: -211.575 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.447 local terms energy: -101.984158 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -283.078105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.078105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.078105 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -78.182 Base-Backbone interact. energy: 0.313 local terms energy: -93.000342 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -242.155940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.155940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.155940 (E_RNA) where: Base-Base interactions energy: -161.248 where: short stacking energy: -68.792 Base-Backbone interact. energy: -0.052 local terms energy: -80.855717 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -260.139029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.139029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139029 (E_RNA) where: Base-Base interactions energy: -165.680 where: short stacking energy: -77.254 Base-Backbone interact. energy: -0.021 local terms energy: -94.437774 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -359.545851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.545851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.545851 (E_RNA) where: Base-Base interactions energy: -242.647 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.714 local terms energy: -116.185310 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -384.338096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.338096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.338096 (E_RNA) where: Base-Base interactions energy: -272.190 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.086 local terms energy: -112.062610 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -353.603838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603838 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.546 local terms energy: -96.802562 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -346.367558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367558 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -88.567 Base-Backbone interact. energy: -0.211 local terms energy: -99.017444 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -322.406619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.406619 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -79.511 Base-Backbone interact. energy: 0.533 local terms energy: -103.211895 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -19.624 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: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -325.175198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175198 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.044 local terms energy: -111.860948 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -307.700456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700456 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.112 local terms energy: -96.611989 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -300.875662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.875662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.875662 (E_RNA) where: Base-Base interactions energy: -211.146 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.028 local terms energy: -89.701176 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -230.030103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030103 (E_RNA) where: Base-Base interactions energy: -141.628 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.184 local terms energy: -88.218506 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -6.838 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -242.809340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.809340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.809340 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.540 local terms energy: -95.529043 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -375.817983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.817983 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.090 local terms energy: -119.995016 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -350.798966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.798966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.798966 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.513 local terms energy: -112.970176 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -355.460691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.460691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460691 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.220 local terms energy: -102.388994 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -355.491432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.491432 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.671 local terms energy: -107.301491 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -334.324238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.324238 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.190 local terms energy: -108.582960 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -310.092479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.092479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.092479 (E_RNA) where: Base-Base interactions energy: -207.673 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.130 local terms energy: -102.289564 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -322.267430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.267430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.267430 (E_RNA) where: Base-Base interactions energy: -221.388 where: short stacking energy: -108.076 Base-Backbone interact. energy: 0.386 local terms energy: -101.265934 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.197 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -305.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.511858 (E_RNA) where: Base-Base interactions energy: -212.513 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.028 local terms energy: -92.971316 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -240.770673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.770673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.770673 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -77.202 Base-Backbone interact. energy: 1.364 local terms energy: -87.984250 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -238.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.150346 (E_RNA) where: Base-Base interactions energy: -148.148 where: short stacking energy: -68.592 Base-Backbone interact. energy: 0.045 local terms energy: -90.046842 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -19.446 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: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -374.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.434001 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -91.376 Base-Backbone interact. energy: -1.502 local terms energy: -115.624301 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -22.436 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: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -358.868222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.868222 (E_RNA) where: Base-Base interactions energy: -248.493 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.888 local terms energy: -109.487331 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.961 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: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -347.768803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.768803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.768803 (E_RNA) where: Base-Base interactions energy: -238.051 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.025 local terms energy: -109.693761 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -350.215734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.215734 (E_RNA) where: Base-Base interactions energy: -251.220 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.517 local terms energy: -98.478407 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.832 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -336.890466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.890466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.890466 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -103.471 Base-Backbone interact. energy: 0.660 local terms energy: -107.712392 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -19.554 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -314.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.896937 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.433 local terms energy: -103.044198 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -27.158 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -289.086394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.086394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.086394 (E_RNA) where: Base-Base interactions energy: -203.850 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.663 local terms energy: -84.573957 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -300.010149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.010149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.010149 (E_RNA) where: Base-Base interactions energy: -204.582 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.759 local terms energy: -94.668716 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -16.387 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -252.323988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.323988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.323988 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.016 local terms energy: -88.325233 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -235.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.075643 (E_RNA) where: Base-Base interactions energy: -151.778 where: short stacking energy: -73.350 Base-Backbone interact. energy: 0.055 local terms energy: -83.352168 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -17.212 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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -371.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769169 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.538 local terms energy: -107.122944 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -361.186891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.186891 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -95.821 Base-Backbone interact. energy: -0.687 local terms energy: -118.639213 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -20.481 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: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -344.825547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.825547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825547 (E_RNA) where: Base-Base interactions energy: -239.594 where: short stacking energy: -99.815 Base-Backbone interact. energy: -0.226 local terms energy: -105.005983 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -353.868345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.868345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.868345 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -107.768 Base-Backbone interact. energy: -0.089 local terms energy: -114.579940 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -325.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.752776 (E_RNA) where: Base-Base interactions energy: -221.959 where: short stacking energy: -104.720 Base-Backbone interact. energy: -3.603 local terms energy: -100.190421 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.268 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -340.806189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.806189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.806189 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.120 local terms energy: -108.078322 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -294.872452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872452 (E_RNA) where: Base-Base interactions energy: -189.943 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.846 local terms energy: -104.082925 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -236.634467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634467 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.241 local terms energy: -93.064122 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -245.512212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.512212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.512212 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -74.966 Base-Backbone interact. energy: 0.313 local terms energy: -88.841885 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -199.299355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.299355 (E_RNA) where: Base-Base interactions energy: -116.821 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.291 local terms energy: -82.188083 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -374.585345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.585345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.585345 (E_RNA) where: Base-Base interactions energy: -257.095 where: short stacking energy: -101.754 Base-Backbone interact. energy: 0.334 local terms energy: -117.824639 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -366.166829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.166829 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.299 local terms energy: -113.790967 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.889 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -364.516017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.516017 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.458 local terms energy: -105.536669 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -344.368677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.368677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.368677 (E_RNA) where: Base-Base interactions energy: -233.252 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.627 local terms energy: -110.489558 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -335.659990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.659990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.659990 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.012 local terms energy: -109.157361 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -326.941113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941113 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.052 local terms energy: -106.661919 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -279.860219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.860219 (E_RNA) where: Base-Base interactions energy: -200.011 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.059 local terms energy: -79.790760 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -25.015 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: 475 Temperature: 1.250000 Total energy: -260.602497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.602497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.602497 (E_RNA) where: Base-Base interactions energy: -165.965 where: short stacking energy: -83.499 Base-Backbone interact. energy: 0.298 local terms energy: -94.934838 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -208.173755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.173755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.173755 (E_RNA) where: Base-Base interactions energy: -114.327 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.150 local terms energy: -93.696504 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -199.159071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.159071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.159071 (E_RNA) where: Base-Base interactions energy: -116.132 where: short stacking energy: -48.761 Base-Backbone interact. energy: -0.503 local terms energy: -82.524668 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -366.401321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.401321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.401321 (E_RNA) where: Base-Base interactions energy: -255.839 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.885 local terms energy: -109.677212 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -369.928976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.928976 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -101.374 Base-Backbone interact. energy: -1.904 local terms energy: -113.139101 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -341.462995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.462995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.462995 (E_RNA) where: Base-Base interactions energy: -227.296 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.614 local terms energy: -113.553725 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -365.341183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.341183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.341183 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.769 local terms energy: -109.179810 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -334.457617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.457617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.457617 (E_RNA) where: Base-Base interactions energy: -230.554 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.312 local terms energy: -103.591404 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -326.127566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127566 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -87.017 Base-Backbone interact. energy: 0.165 local terms energy: -112.892100 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -293.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.552503 (E_RNA) where: Base-Base interactions energy: -202.476 where: short stacking energy: -72.573 Base-Backbone interact. energy: -0.176 local terms energy: -90.900296 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -259.141894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.141894 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -73.614 Base-Backbone interact. energy: 0.393 local terms energy: -86.724775 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -237.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.832524 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.115 local terms energy: -86.532055 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -215.759181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.759181 (E_RNA) where: Base-Base interactions energy: -141.390 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.715 local terms energy: -73.654147 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -9.681 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: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -361.255693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.255693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.255693 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -96.941 Base-Backbone interact. energy: -1.021 local terms energy: -107.561813 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.301 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -367.689964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.689964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689964 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.838 local terms energy: -101.704007 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.709 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -348.610518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.610518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610518 (E_RNA) where: Base-Base interactions energy: -240.768 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.194 local terms energy: -107.648570 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -359.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282485 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -91.930 Base-Backbone interact. energy: -0.431 local terms energy: -106.334942 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -345.755005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.755005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.755005 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -100.967 Base-Backbone interact. energy: -0.590 local terms energy: -116.816928 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -308.738516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.738516 (E_RNA) where: Base-Base interactions energy: -205.290 where: short stacking energy: -91.393 Base-Backbone interact. energy: 0.768 local terms energy: -104.215723 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -287.474213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.474213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.474213 (E_RNA) where: Base-Base interactions energy: -199.813 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.246 local terms energy: -87.414700 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.130 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -246.176961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.176961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.176961 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -68.356 Base-Backbone interact. energy: -0.125 local terms energy: -85.498244 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -271.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.585288 (E_RNA) where: Base-Base interactions energy: -177.017 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.681 local terms energy: -93.887370 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -19.035 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: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -211.672192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.672192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.672192 (E_RNA) where: Base-Base interactions energy: -129.224 where: short stacking energy: -59.913 Base-Backbone interact. energy: -1.213 local terms energy: -81.235581 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -373.737931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.737931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.737931 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -106.253 Base-Backbone interact. energy: -1.241 local terms energy: -112.116698 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -27.350 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -365.517281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.517281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517281 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.433 local terms energy: -107.674888 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -363.016980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.016980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.016980 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -95.664 Base-Backbone interact. energy: -1.054 local terms energy: -103.512503 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -331.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.493995 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.370 local terms energy: -112.852888 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -348.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.924614 (E_RNA) where: Base-Base interactions energy: -244.493 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.368 local terms energy: -104.062850 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -320.654516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.654516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.654516 (E_RNA) where: Base-Base interactions energy: -209.001 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.111 local terms energy: -111.542748 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -308.439170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.439170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.439170 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -95.180 Base-Backbone interact. energy: 0.243 local terms energy: -104.603636 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -253.066138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.066138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.066138 (E_RNA) where: Base-Base interactions energy: -158.457 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.468 local terms energy: -94.141592 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -17.636 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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -277.328282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.328282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.328282 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -81.711 Base-Backbone interact. energy: -1.589 local terms energy: -96.389835 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -210.758515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.758515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758515 (E_RNA) where: Base-Base interactions energy: -133.769 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.222 local terms energy: -76.767461 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -373.146351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.146351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.146351 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -98.750 Base-Backbone interact. energy: -1.244 local terms energy: -112.097914 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.385 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -366.204159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.204159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.204159 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.160 local terms energy: -113.581401 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -374.776626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.776626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.776626 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.590 local terms energy: -116.817577 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.063 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -355.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236709 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.098 local terms energy: -111.307102 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.236 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: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -334.060022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.060022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060022 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -102.689 Base-Backbone interact. energy: -0.016 local terms energy: -106.957195 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -28.110 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: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -320.881167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.881167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.881167 (E_RNA) where: Base-Base interactions energy: -221.416 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.109 local terms energy: -99.356140 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -317.937140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.937140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937140 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -98.048 Base-Backbone interact. energy: 0.436 local terms energy: -92.763746 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -295.429171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429171 (E_RNA) where: Base-Base interactions energy: -211.429 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.717 local terms energy: -83.283533 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -239.990309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.990309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.990309 (E_RNA) where: Base-Base interactions energy: -149.337 where: short stacking energy: -67.546 Base-Backbone interact. energy: -1.280 local terms energy: -89.373866 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -14.416 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -201.359291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359291 (E_RNA) where: Base-Base interactions energy: -124.124 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.380 local terms energy: -76.855246 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -370.550034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550034 (E_RNA) where: Base-Base interactions energy: -257.514 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.402 local terms energy: -112.633534 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -367.561498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561498 (E_RNA) where: Base-Base interactions energy: -255.143 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.881 local terms energy: -111.538114 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -366.856068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856068 (E_RNA) where: Base-Base interactions energy: -247.793 where: short stacking energy: -118.201 Base-Backbone interact. energy: -0.130 local terms energy: -118.933562 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -353.496217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.496217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.496217 (E_RNA) where: Base-Base interactions energy: -244.605 where: short stacking energy: -103.604 Base-Backbone interact. energy: -1.284 local terms energy: -107.607015 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -300.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.407417 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.460 local terms energy: -99.153894 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.415 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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -304.294273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.294273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.294273 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -82.426 Base-Backbone interact. energy: 0.300 local terms energy: -108.025198 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -17.955 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -285.228280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.228280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.228280 (E_RNA) where: Base-Base interactions energy: -182.307 where: short stacking energy: -83.196 Base-Backbone interact. energy: 0.008 local terms energy: -102.929640 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -296.201428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201428 (E_RNA) where: Base-Base interactions energy: -202.164 where: short stacking energy: -80.964 Base-Backbone interact. energy: 1.911 local terms energy: -95.948003 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -226.982921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.982921 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -68.689 Base-Backbone interact. energy: -0.132 local terms energy: -87.297057 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -191.137387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.137387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.137387 (E_RNA) where: Base-Base interactions energy: -115.528 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.241 local terms energy: -75.368829 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -378.849982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.849982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849982 (E_RNA) where: Base-Base interactions energy: -268.070 where: short stacking energy: -107.200 Base-Backbone interact. energy: 0.194 local terms energy: -110.973417 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -16.633 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -363.291412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.291412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.291412 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.380 local terms energy: -117.686777 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -358.868670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.868670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.868670 (E_RNA) where: Base-Base interactions energy: -234.398 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.265 local terms energy: -124.204810 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -33.202 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -361.945855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945855 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -94.164 Base-Backbone interact. energy: 0.930 local terms energy: -111.671034 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -302.788810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.788810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.788810 (E_RNA) where: Base-Base interactions energy: -189.781 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.645 local terms energy: -112.362770 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -21.832 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: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -298.396152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.396152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.396152 (E_RNA) where: Base-Base interactions energy: -198.285 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.055 local terms energy: -100.056630 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -19.984 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -289.377576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.377576 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -84.072 Base-Backbone interact. energy: 0.535 local terms energy: -91.261371 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -16.997 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: 481 Temperature: 1.250000 Total energy: -301.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144690 (E_RNA) where: Base-Base interactions energy: -212.255 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.379 local terms energy: -88.510442 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -228.240532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.240532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.240532 (E_RNA) where: Base-Base interactions energy: -148.320 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.022 local terms energy: -79.898359 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -12.192 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -218.887687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.887687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.887687 (E_RNA) where: Base-Base interactions energy: -135.174 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.065 local terms energy: -83.648080 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -381.725767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.725767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.725767 (E_RNA) where: Base-Base interactions energy: -274.617 where: short stacking energy: -100.491 Base-Backbone interact. energy: -0.399 local terms energy: -106.709344 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -355.024058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.024058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024058 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -99.777 Base-Backbone interact. energy: -2.872 local terms energy: -122.291041 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.951 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -366.887298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.887298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887298 (E_RNA) where: Base-Base interactions energy: -252.420 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.463 local terms energy: -114.003902 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -345.893967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.893967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893967 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.489 local terms energy: -108.317710 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -299.065310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065310 (E_RNA) where: Base-Base interactions energy: -205.411 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.998 local terms energy: -92.656487 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -297.883260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.883260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883260 (E_RNA) where: Base-Base interactions energy: -201.779 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.739 local terms energy: -95.365162 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -287.708886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.708886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708886 (E_RNA) where: Base-Base interactions energy: -188.490 where: short stacking energy: -78.158 Base-Backbone interact. energy: -0.473 local terms energy: -98.745882 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -19.475 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -289.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177131 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.445 local terms energy: -88.178932 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -15.908 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -256.995886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.995886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.995886 (E_RNA) where: Base-Base interactions energy: -165.960 where: short stacking energy: -75.919 Base-Backbone interact. energy: 3.033 local terms energy: -94.068421 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -193.611124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611124 (E_RNA) where: Base-Base interactions energy: -113.303 where: short stacking energy: -57.068 Base-Backbone interact. energy: 0.905 local terms energy: -81.213836 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -376.851954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.851954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851954 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -100.237 Base-Backbone interact. energy: 0.011 local terms energy: -111.793968 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -364.454309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.454309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.454309 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -92.153 Base-Backbone interact. energy: -0.116 local terms energy: -116.233165 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -362.753086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.753086 (E_RNA) where: Base-Base interactions energy: -242.791 where: short stacking energy: -115.531 Base-Backbone interact. energy: -1.722 local terms energy: -118.240201 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -353.345820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.345820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.345820 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -97.348 Base-Backbone interact. energy: -0.349 local terms energy: -107.884285 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.045 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -307.190784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190784 (E_RNA) where: Base-Base interactions energy: -205.939 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.102 local terms energy: -101.150009 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -24.933 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -310.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.049872 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -93.449 Base-Backbone interact. energy: -1.862 local terms energy: -102.276565 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -280.316266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.316266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.316266 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -69.432 Base-Backbone interact. energy: -1.506 local terms energy: -85.535509 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -308.772484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.772484 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.033 local terms energy: -105.919583 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -247.760750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.760750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.760750 (E_RNA) where: Base-Base interactions energy: -148.365 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.066 local terms energy: -99.329770 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -19.566 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -183.833694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.833694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.833694 (E_RNA) where: Base-Base interactions energy: -104.675 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.121 local terms energy: -79.037857 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -371.717489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.717489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.717489 (E_RNA) where: Base-Base interactions energy: -256.010 where: short stacking energy: -108.396 Base-Backbone interact. energy: -0.320 local terms energy: -115.387602 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -371.816393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.816393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.816393 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.671 local terms energy: -108.497761 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.056 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -355.202741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.202741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202741 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -102.526 Base-Backbone interact. energy: 0.233 local terms energy: -99.236829 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -353.273586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.273586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.273586 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.105 local terms energy: -115.800090 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -29.676 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -322.747214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.747214 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -104.124 Base-Backbone interact. energy: 0.235 local terms energy: -105.507720 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.327 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -298.040416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.040416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.040416 (E_RNA) where: Base-Base interactions energy: -191.356 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.003 local terms energy: -106.681427 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -27.741 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -300.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.968996 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -84.048 Base-Backbone interact. energy: -1.251 local terms energy: -92.184170 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -296.986078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.986078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.986078 (E_RNA) where: Base-Base interactions energy: -208.066 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.555 local terms energy: -88.364548 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -12.906 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -259.204993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.204993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.204993 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -70.808 Base-Backbone interact. energy: 2.537 local terms energy: -95.649441 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -197.722936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.722936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.722936 (E_RNA) where: Base-Base interactions energy: -114.299 where: short stacking energy: -56.485 Base-Backbone interact. energy: 0.830 local terms energy: -84.254015 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -14.162 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -371.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597658 (E_RNA) where: Base-Base interactions energy: -248.272 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.804 local terms energy: -122.520740 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -358.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143932 (E_RNA) where: Base-Base interactions energy: -253.008 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.668 local terms energy: -104.467635 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -363.574445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.574445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574445 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.520 local terms energy: -109.890377 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -327.216689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.216689 (E_RNA) where: Base-Base interactions energy: -224.920 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.034 local terms energy: -102.262385 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -338.355994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.355994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.355994 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -102.947 Base-Backbone interact. energy: 0.190 local terms energy: -115.039645 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -302.817120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.817120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.817120 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.285 local terms energy: -87.001382 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -15.222 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -301.861769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.861769 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -97.392 Base-Backbone interact. energy: -1.103 local terms energy: -93.335127 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -287.984014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.984014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984014 (E_RNA) where: Base-Base interactions energy: -205.483 where: short stacking energy: -85.083 Base-Backbone interact. energy: -1.781 local terms energy: -80.719376 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -243.012450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.012450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.012450 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.999 local terms energy: -80.303429 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -16.596 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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -215.899410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899410 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -66.390 Base-Backbone interact. energy: 0.417 local terms energy: -90.588178 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.344 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -366.663979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663979 (E_RNA) where: Base-Base interactions energy: -257.361 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.418 local terms energy: -108.884545 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -360.437617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.437617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.437617 (E_RNA) where: Base-Base interactions energy: -242.378 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.146 local terms energy: -117.913967 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -365.897434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.897434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.897434 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -101.771 Base-Backbone interact. energy: -0.202 local terms energy: -113.557222 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -323.474286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.474286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474286 (E_RNA) where: Base-Base interactions energy: -222.380 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.695 local terms energy: -100.398830 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -317.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.092931 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -96.521 Base-Backbone interact. energy: -0.125 local terms energy: -101.174589 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -307.419595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.419595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.419595 (E_RNA) where: Base-Base interactions energy: -212.385 where: short stacking energy: -95.087 Base-Backbone interact. energy: 4.184 local terms energy: -99.218125 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -271.009817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.009817 (E_RNA) where: Base-Base interactions energy: -172.760 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.215 local terms energy: -98.034896 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -277.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.967040 (E_RNA) where: Base-Base interactions energy: -195.351 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.126 local terms energy: -82.490167 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -11.251 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -236.423341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.423341 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.082 local terms energy: -86.500857 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -14.685 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -174.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.819219 (E_RNA) where: Base-Base interactions energy: -107.417 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.168 local terms energy: -67.234415 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -382.493100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493100 (E_RNA) where: Base-Base interactions energy: -265.655 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.150 local terms energy: -116.688304 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -358.557368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.557368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.557368 (E_RNA) where: Base-Base interactions energy: -241.934 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.067 local terms energy: -116.557262 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -352.621397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.621397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.621397 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.557 local terms energy: -109.544976 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.035 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: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -328.289338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.289338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.289338 (E_RNA) where: Base-Base interactions energy: -227.914 where: short stacking energy: -94.766 Base-Backbone interact. energy: 0.111 local terms energy: -100.486736 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -306.278039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278039 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -91.345 Base-Backbone interact. energy: 1.057 local terms energy: -99.789689 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -313.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626751 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -87.271 Base-Backbone interact. energy: -0.643 local terms energy: -92.767185 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -254.788640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.788640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.788640 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -76.964 Base-Backbone interact. energy: -0.189 local terms energy: -98.026311 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -243.168168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.168168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.168168 (E_RNA) where: Base-Base interactions energy: -142.544 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.279 local terms energy: -100.345100 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -13.096 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -296.373836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.373836 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -82.492 Base-Backbone interact. energy: -0.603 local terms energy: -96.509120 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.298 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -109.822322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.822322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.822322 (E_RNA) where: Base-Base interactions energy: -35.488 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.328 local terms energy: -74.006746 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.339 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -368.492158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492158 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -96.761 Base-Backbone interact. energy: -0.701 local terms energy: -108.455599 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -374.192525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192525 (E_RNA) where: Base-Base interactions energy: -248.285 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.878 local terms energy: -125.029208 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -31.936 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -360.876593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.876593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.876593 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.258 local terms energy: -107.041987 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -327.043366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043366 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -99.147 Base-Backbone interact. energy: 1.040 local terms energy: -98.815142 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -13.377 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -309.641404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641404 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -91.065 Base-Backbone interact. energy: -1.044 local terms energy: -97.681995 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -316.838300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838300 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.274 local terms energy: -111.423747 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.113 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -254.633478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.633478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.633478 (E_RNA) where: Base-Base interactions energy: -164.902 where: short stacking energy: -84.879 Base-Backbone interact. energy: -1.092 local terms energy: -88.639839 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -257.915072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.915072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.915072 (E_RNA) where: Base-Base interactions energy: -160.197 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.298 local terms energy: -97.420052 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -275.957302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.957302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.957302 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.381 local terms energy: -86.760528 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -16.493 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: 488 Temperature: 1.350000 Total energy: -130.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024462 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.033 local terms energy: -87.565840 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -10.361 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -365.583239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583239 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.392 local terms energy: -114.653933 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -376.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.059378 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -99.158 Base-Backbone interact. energy: -1.300 local terms energy: -118.428509 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -354.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.916008 (E_RNA) where: Base-Base interactions energy: -249.172 where: short stacking energy: -95.011 Base-Backbone interact. energy: -0.536 local terms energy: -105.207542 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.512 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -331.292982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.292982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.292982 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -93.392 Base-Backbone interact. energy: 1.339 local terms energy: -103.978951 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -20.496 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -323.573593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.573593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.573593 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.151 local terms energy: -102.408170 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -310.173023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.173023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.173023 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.321 local terms energy: -107.075323 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -252.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.244100 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.522 local terms energy: -89.366091 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -265.135669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.135669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.135669 (E_RNA) where: Base-Base interactions energy: -177.892 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.318 local terms energy: -86.925449 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -255.064476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.064476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.064476 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -77.723 Base-Backbone interact. energy: 0.496 local terms energy: -88.489182 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -119.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.369409 (E_RNA) where: Base-Base interactions energy: -49.800 where: short stacking energy: -31.335 Base-Backbone interact. energy: 2.279 local terms energy: -71.848295 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -363.583356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583356 (E_RNA) where: Base-Base interactions energy: -242.093 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.164 local terms energy: -121.326759 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -367.970227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.970227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.970227 (E_RNA) where: Base-Base interactions energy: -260.046 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.180 local terms energy: -107.744606 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -361.488567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.488567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.488567 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.226 local terms energy: -112.475527 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -326.848116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848116 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -91.996 Base-Backbone interact. energy: 0.148 local terms energy: -97.234584 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -16.745 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -329.966504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966504 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.149 local terms energy: -104.807904 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -315.633894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.633894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.633894 (E_RNA) where: Base-Base interactions energy: -213.787 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.090 local terms energy: -101.756861 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -257.704526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.704526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.704526 (E_RNA) where: Base-Base interactions energy: -169.427 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.130 local terms energy: -88.147226 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -15.343 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -280.862243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.862243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862243 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -85.733 Base-Backbone interact. energy: -0.838 local terms energy: -90.521418 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -257.109493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.109493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.109493 (E_RNA) where: Base-Base interactions energy: -175.831 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.092 local terms energy: -81.186548 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -19.689 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -120.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962329 (E_RNA) where: Base-Base interactions energy: -49.103 where: short stacking energy: -49.903 Base-Backbone interact. energy: -0.211 local terms energy: -71.648189 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -8.860 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -367.312299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.312299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.312299 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.887 local terms energy: -112.979047 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -364.561256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.561256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.561256 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -96.442 Base-Backbone interact. energy: -1.845 local terms energy: -111.434259 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -358.385827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.385827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.385827 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -96.144 Base-Backbone interact. energy: 0.144 local terms energy: -105.218543 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -331.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210024 (E_RNA) where: Base-Base interactions energy: -225.997 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.186 local terms energy: -105.026692 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -327.135604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.135604 (E_RNA) where: Base-Base interactions energy: -218.797 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.030 local terms energy: -108.309137 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -308.768180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.768180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.768180 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -93.369 Base-Backbone interact. energy: -1.772 local terms energy: -105.621290 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -9.989 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -261.139106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.139106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.139106 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.114 local terms energy: -93.783781 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -261.729804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.729804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.729804 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -65.117 Base-Backbone interact. energy: 0.424 local terms energy: -83.758219 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.227 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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -246.154631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.154631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.154631 (E_RNA) where: Base-Base interactions energy: -156.223 where: short stacking energy: -66.540 Base-Backbone interact. energy: 0.772 local terms energy: -90.702934 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -114.393909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.393909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.393909 (E_RNA) where: Base-Base interactions energy: -46.733 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.168 local terms energy: -67.493592 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: 0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -368.969345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.969345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.969345 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.378 local terms energy: -110.371455 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -21.587 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -352.266936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.266936 (E_RNA) where: Base-Base interactions energy: -241.598 where: short stacking energy: -94.799 Base-Backbone interact. energy: -0.225 local terms energy: -110.444269 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.078 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: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -362.435486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.435486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.435486 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -95.068 Base-Backbone interact. energy: -0.654 local terms energy: -111.164085 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.033 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -333.949937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.949937 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -100.103 Base-Backbone interact. energy: 1.676 local terms energy: -100.177590 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -310.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468225 (E_RNA) where: Base-Base interactions energy: -213.821 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.247 local terms energy: -96.399926 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -315.436179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.436179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.436179 (E_RNA) where: Base-Base interactions energy: -209.650 where: short stacking energy: -94.251 Base-Backbone interact. energy: 1.173 local terms energy: -106.959153 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -294.336157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.336157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.336157 (E_RNA) where: Base-Base interactions energy: -206.153 where: short stacking energy: -90.130 Base-Backbone interact. energy: -0.148 local terms energy: -88.035063 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -245.666857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.666857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.666857 (E_RNA) where: Base-Base interactions energy: -160.898 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.208 local terms energy: -84.560561 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -10.851 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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -265.987758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.987758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.987758 (E_RNA) where: Base-Base interactions energy: -180.105 where: short stacking energy: -83.836 Base-Backbone interact. energy: 0.804 local terms energy: -86.686825 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -116.307665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.307665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.307665 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -44.466 Base-Backbone interact. energy: 0.351 local terms energy: -68.121243 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.553 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -364.818197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818197 (E_RNA) where: Base-Base interactions energy: -249.796 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.179 local terms energy: -114.843257 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -379.411896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.411896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.411896 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.276 local terms energy: -106.722086 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -23.794 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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -358.046200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.046200 (E_RNA) where: Base-Base interactions energy: -244.779 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.162 local terms energy: -113.106070 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -327.493346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.493346 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -92.185 Base-Backbone interact. energy: -1.095 local terms energy: -96.362058 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -341.495673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.495673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495673 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -105.142 Base-Backbone interact. energy: -1.327 local terms energy: -99.923144 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -301.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.469429 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.646 local terms energy: -103.732123 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -315.837654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837654 (E_RNA) where: Base-Base interactions energy: -215.367 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.391 local terms energy: -100.079860 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.828 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: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -266.119325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119325 (E_RNA) where: Base-Base interactions energy: -173.877 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.433 local terms energy: -91.809408 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -8.170 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -246.339605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.339605 (E_RNA) where: Base-Base interactions energy: -153.487 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.804 local terms energy: -92.048625 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -115.623677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.623677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.623677 (E_RNA) where: Base-Base interactions energy: -43.635 where: short stacking energy: -43.635 Base-Backbone interact. energy: -0.240 local terms energy: -71.748456 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -2.015 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) out arg RESULTS//1/16779_5_TR-7d5b655b_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -376.680813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.680813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.680813 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.511 local terms energy: -115.384960 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -366.304063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.304063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.304063 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.215 local terms energy: -115.253790 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -29.446 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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -358.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.255460 (E_RNA) where: Base-Base interactions energy: -242.490 where: short stacking energy: -93.899 Base-Backbone interact. energy: -3.040 local terms energy: -112.725014 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -327.028224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.028224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.028224 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.198 local terms energy: -100.812481 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -343.985124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.985124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.985124 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -100.561 Base-Backbone interact. energy: -0.490 local terms energy: -107.211482 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -23.012 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -332.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.389917 (E_RNA) where: Base-Base interactions energy: -228.966 where: short stacking energy: -112.072 Base-Backbone interact. energy: -1.077 local terms energy: -102.347250 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -308.029167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.029167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.029167 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.081 local terms energy: -100.300791 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -261.649892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.649892 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.273 local terms energy: -80.083519 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -268.338650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.338650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.338650 (E_RNA) where: Base-Base interactions energy: -169.897 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.016 local terms energy: -98.425885 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -111.192844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.192844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.192844 (E_RNA) where: Base-Base interactions energy: -30.860 where: short stacking energy: -25.955 Base-Backbone interact. energy: -0.179 local terms energy: -80.153997 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -5.788 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE